(4aR,8R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol

C17H20ClFO2 — CID 134146494

IUPAC(4aR,8R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol
SMILESCC1=CC[C@@H]2[C@@H](OC(c3ccc(Cl)cc3)CC2(C)F)[C@@H]1O
InChIInChI=1S/C17H20ClFO2/c1-10-3-8-13-16(15(10)20)21-14(9-17(13,2)19)11-4-6-12(18)7-5-11/h3-7,13-16,20H,8-9H2,1-2H3/t13-,14?,15-,16-,17?/m1/s1
InChIKeyQDVHAACJDCZJOV-OWUKFGMTSA-N
MW310.80 g/mol
LogP4.23
Rot. Bonds1

About (4aR,8R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol

(4aR,8R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol (PubChem CID 134146494) has the molecular formula C17H20ClFO2 and a molecular weight of 310.80 g/mol. Its IUPAC name is (4aR,8R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol.

Molecular Properties

Compound Name(4aR,8R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol
PubChem CID134146494
Molecular FormulaC17H20ClFO2
Molecular Weight310.80 g/mol
Exact Mass310.11
IUPAC Name(4aR,8R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol
SMILESCC1=CC[C@@H]2[C@@H](OC(c3ccc(Cl)cc3)CC2(C)F)[C@@H]1O
InChIInChI=1S/C17H20ClFO2/c1-10-3-8-13-16(15(10)20)21-14(9-17(13,2)19)11-4-6-12(18)7-5-11/h3-7,13-16,20H,8-9H2,1-2H3/t13-,14?,15-,16-,17?/m1/s1
InChIKeyQDVHAACJDCZJOV-OWUKFGMTSA-N
XLogP4.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol?
The IUPAC name of (4aR,8R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol (CID 134146494) is (4aR,8R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol.
What is the SMILES notation for (4aR,8R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol?
The canonical SMILES for (4aR,8R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol is CC1=CC[C@@H]2[C@@H](OC(c3ccc(Cl)cc3)CC2(C)F)[C@@H]1O.
What is the InChIKey of (4aR,8R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol?
The InChIKey is QDVHAACJDCZJOV-OWUKFGMTSA-N. The full InChI is InChI=1S/C17H20ClFO2/c1-10-3-8-13-16(15(10)20)21-14(9-17(13,2)19)11-4-6-12(18)7-5-11/h3-7,13-16,20H,8-9H2,1-2H3/t13-,14?,15-,16-,17?/m1/s1.
What are the key properties of (4aR,8R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol?
(4aR,8R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol has a molecular weight of 310.80 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aR)-2-(4-chlorophenyl)-4-fluoro-4,7-dimethyl-2,3,4a,5,8,8a-hexahydrochromen-8-ol is sourced from PubChem (CID 134146494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).