ISDA: 4CUQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 5K3

IUPAC Name: 4-[(3S)-3-hydroxy-3-methoxypropyl]phenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H14 O3

Molecular weight: 182.216

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-[(3S)-3-hydroxy-3-methoxypropyl]phenol
OpenEye OEToolkits	1.7.6	4-[(3S)-3-methoxy-3-oxidanyl-propyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1)CCC(O)OC
InChI	InChI	1.03	InChI=1S/C10H14O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,10-12H,4,7H2,1H3/t10-/m0/s1
InChIKey	InChI	1.03	WAQHVLNKHJYPKB-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@H](O)CCc1ccc(O)cc1
SMILES	CACTVS	3.385	CO[CH](O)CCc1ccc(O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CO[C@@H](CCc1ccc(cc1)O)O
SMILES	OpenEye OEToolkits	1.7.6	COC(CCc1ccc(cc1)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	137348366
ZINC	ZINC000098208521