ISDA: 4KEC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 4KE

IUPAC Name: (3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(/C=C/c1ccccc1)O[C@@H]1CC=CCC1

InChI: InChI=1S/C15H16O2/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-5,7-8,11-12,14H,6,9-10H2/b12-11+/t14-/m1/s1

InChI Key: BMRPRFMGEXMMDR-GCZGRYASSA-N

Physiochemical Descriptor:

Formula: C16 H16 O7

Molecular weight: 320.294

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid
OpenEye OEToolkits	1.7.6	(3R,4S,5R)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C2=CC(O)C(O)C(OC(=O)\C=C\c1ccc(O)cc1)C2
InChI	InChI	1.03	InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1
InChIKey	InChI	1.03	GVECSFFLZYNEBO-ADMZAUMBSA-N
SMILES_CANONICAL	CACTVS	3.370	O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H]1O)C(O)=O
SMILES	CACTVS	3.370	O[CH]1C=C(C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1/C=C/C(=O)O[C@@H]2CC(=C[C@H]([C@@H]2O)O)C(=O)O)O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1C=CC(=O)OC2CC(=CC(C2O)O)C(=O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	137348252
ZINC	ZINC000059775434