(3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one

C28H32F2O2 — CID 71032839

IUPAC(3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)[C@@H]2C(C)C(c3cc(F)cc(F)c3)CC(C)[C@@H]2C1=O
InChIInChI=1S/C28H32F2O2/c1-6-17-8-14(3)9-18(7-2)25(17)26-27(31)23-15(4)10-22(16(5)24(23)28(26)32)19-11-20(29)13-21(30)12-19/h8-9,11-13,15-16,22-24,32H,6-7,10H2,1-5H3/t15?,16?,22?,23-,24+/m0/s1
InChIKeyANJBUUAHNAIJLW-UGOURPNPSA-N
MW438.56 g/mol
LogP6.94
Rot. Bonds4

About (3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one

(3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one (PubChem CID 71032839) has the molecular formula C28H32F2O2 and a molecular weight of 438.56 g/mol. Its IUPAC name is (3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one.

Molecular Properties

Compound Name(3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one
PubChem CID71032839
Molecular FormulaC28H32F2O2
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name(3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)[C@@H]2C(C)C(c3cc(F)cc(F)c3)CC(C)[C@@H]2C1=O
InChIInChI=1S/C28H32F2O2/c1-6-17-8-14(3)9-18(7-2)25(17)26-27(31)23-15(4)10-22(16(5)24(23)28(26)32)19-11-20(29)13-21(30)12-19/h8-9,11-13,15-16,22-24,32H,6-7,10H2,1-5H3/t15?,16?,22?,23-,24+/m0/s1
InChIKeyANJBUUAHNAIJLW-UGOURPNPSA-N
XLogP6.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one?
The IUPAC name of (3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one (CID 71032839) is (3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one.
What is the SMILES notation for (3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one?
The canonical SMILES for (3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one is CCc1cc(C)cc(CC)c1C1=C(O)[C@@H]2C(C)C(c3cc(F)cc(F)c3)CC(C)[C@@H]2C1=O.
What is the InChIKey of (3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one?
The InChIKey is ANJBUUAHNAIJLW-UGOURPNPSA-N. The full InChI is InChI=1S/C28H32F2O2/c1-6-17-8-14(3)9-18(7-2)25(17)26-27(31)23-15(4)10-22(16(5)24(23)28(26)32)19-11-20(29)13-21(30)12-19/h8-9,11-13,15-16,22-24,32H,6-7,10H2,1-5H3/t15?,16?,22?,23-,24+/m0/s1.
What are the key properties of (3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one?
(3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one has a molecular weight of 438.56 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(2,6-diethyl-4-methylphenyl)-5-(3,5-difluorophenyl)-3-hydroxy-4,7-dimethyl-3a,4,5,6,7,7a-hexahydroinden-1-one is sourced from PubChem (CID 71032839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).