(4aR,8R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol

C17H21ClO3 — CID 134145937

IUPAC(4aR,8R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
SMILESCC1=CC[C@@H]2[C@@H](OC(c3ccc(Cl)cc3)CC2(C)O)[C@@H]1O
InChIInChI=1S/C17H21ClO3/c1-10-3-8-13-16(15(10)19)21-14(9-17(13,2)20)11-4-6-12(18)7-5-11/h3-7,13-16,19-20H,8-9H2,1-2H3/t13-,14?,15-,16-,17?/m1/s1
InChIKeySHLSPVPOBPWGOS-OWUKFGMTSA-N
MW308.81 g/mol
LogP3.25
Rot. Bonds1

About (4aR,8R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol

(4aR,8R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol (PubChem CID 134145937) has the molecular formula C17H21ClO3 and a molecular weight of 308.81 g/mol. Its IUPAC name is (4aR,8R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol.

Molecular Properties

Compound Name(4aR,8R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
PubChem CID134145937
Molecular FormulaC17H21ClO3
Molecular Weight308.81 g/mol
Exact Mass308.12
IUPAC Name(4aR,8R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
SMILESCC1=CC[C@@H]2[C@@H](OC(c3ccc(Cl)cc3)CC2(C)O)[C@@H]1O
InChIInChI=1S/C17H21ClO3/c1-10-3-8-13-16(15(10)19)21-14(9-17(13,2)20)11-4-6-12(18)7-5-11/h3-7,13-16,19-20H,8-9H2,1-2H3/t13-,14?,15-,16-,17?/m1/s1
InChIKeySHLSPVPOBPWGOS-OWUKFGMTSA-N
XLogP3.25
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,8R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The IUPAC name of (4aR,8R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol (CID 134145937) is (4aR,8R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol.
What is the SMILES notation for (4aR,8R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The canonical SMILES for (4aR,8R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol is CC1=CC[C@@H]2[C@@H](OC(c3ccc(Cl)cc3)CC2(C)O)[C@@H]1O.
What is the InChIKey of (4aR,8R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
The InChIKey is SHLSPVPOBPWGOS-OWUKFGMTSA-N. The full InChI is InChI=1S/C17H21ClO3/c1-10-3-8-13-16(15(10)19)21-14(9-17(13,2)20)11-4-6-12(18)7-5-11/h3-7,13-16,19-20H,8-9H2,1-2H3/t13-,14?,15-,16-,17?/m1/s1.
What are the key properties of (4aR,8R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol?
(4aR,8R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol has a molecular weight of 308.81 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aR)-2-(4-chlorophenyl)-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol is sourced from PubChem (CID 134145937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).