(4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane

C30H47ClO3 — CID 142951399

IUPAC(4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane
SMILESCC.CC.CC12CCC(C3(C)CCC(O)CC3C/C=C\c3ccc(Cl)cc3)[C@@H](O)C1CCC2=O
InChIInChI=1S/C26H35ClO3.2C2H6/c1-25(22-13-15-26(2)21(24(22)30)10-11-23(26)29)14-12-20(28)16-18(25)5-3-4-17-6-8-19(27)9-7-17;2*1-2/h3-4,6-9,18,20-22,24,28,30H,5,10-16H2,1-2H3;2*1-2H3/b4-3-;;/t18?,20?,21?,22?,24-,25?,26?;;/m0../s1
InChIKeyXIIBBCCJSNWVRR-FHYHYYMKSA-N
MW491.16 g/mol
LogP7.72
Rot. Bonds4

About (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane

(4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane (PubChem CID 142951399) has the molecular formula C30H47ClO3 and a molecular weight of 491.16 g/mol. Its IUPAC name is (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane.

Molecular Properties

Compound Name(4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane
PubChem CID142951399
Molecular FormulaC30H47ClO3
Molecular Weight491.16 g/mol
Exact Mass490.32
IUPAC Name(4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane
SMILESCC.CC.CC12CCC(C3(C)CCC(O)CC3C/C=C\c3ccc(Cl)cc3)[C@@H](O)C1CCC2=O
InChIInChI=1S/C26H35ClO3.2C2H6/c1-25(22-13-15-26(2)21(24(22)30)10-11-23(26)29)14-12-20(28)16-18(25)5-3-4-17-6-8-19(27)9-7-17;2*1-2/h3-4,6-9,18,20-22,24,28,30H,5,10-16H2,1-2H3;2*1-2H3/b4-3-;;/t18?,20?,21?,22?,24-,25?,26?;;/m0../s1
InChIKeyXIIBBCCJSNWVRR-FHYHYYMKSA-N
XLogP7.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.16
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane with MolForge

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

Launch Full Analysis

Related Compounds

(4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;ethane
CID 142951380
(3aR,4R,5R,7aS)-4-hydroxy-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 130402751
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-3,6,7-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11782257
(3R,5R,7R,8S,9R,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125028379
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050
(4S,7aR)-5-[(1S,2S,4S)-2-(2-amino-4-methylpentyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 11259565

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane?
The IUPAC name of (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane (CID 142951399) is (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane.
What is the SMILES notation for (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane?
The canonical SMILES for (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane is CC.CC.CC12CCC(C3(C)CCC(O)CC3C/C=C\c3ccc(Cl)cc3)[C@@H](O)C1CCC2=O.
What is the InChIKey of (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane?
The InChIKey is XIIBBCCJSNWVRR-FHYHYYMKSA-N. The full InChI is InChI=1S/C26H35ClO3.2C2H6/c1-25(22-13-15-26(2)21(24(22)30)10-11-23(26)29)14-12-20(28)16-18(25)5-3-4-17-6-8-19(27)9-7-17;2*1-2/h3-4,6-9,18,20-22,24,28,30H,5,10-16H2,1-2H3;2*1-2H3/b4-3-;;/t18?,20?,21?,22?,24-,25?,26?;;/m0../s1.
What are the key properties of (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane?
(4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane has a molecular weight of 491.16 g/mol, XLogP of 7.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[2-[(Z)-3-(4-chlorophenyl)prop-2-enyl]-4-hydroxy-1-methylcyclohexyl]-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;ethane is sourced from PubChem (CID 142951399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).