(3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene

C44H65O2P — CID 91579869

IUPAC(3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene
SMILESC=C1[C@H](C)CC(=CCP(=O)(c2ccccc2)c2ccccc2)C[C@H]1C.CCC(C)(CC)CCC[C@H](C)C1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C23H27OP.C21H38O/c1-18-16-21(17-19(2)20(18)3)14-15-25(24,22-10-6-4-7-11-22)23-12-8-5-9-13-23;1-6-20(4,7-2)14-8-10-16(3)17-12-13-18-19(22)11-9-15-21(17,18)5/h4-14,18-19H,3,15-17H2,1-2H3;16-18H,6-15H2,1-5H3/t18-,19-;16-,17?,18-,21+/m10/s1
InChIKeyPHUUFPSVCHDCHQ-MGZICEECSA-N
MW656.98 g/mol
LogP11.95
Rot. Bonds11

About (3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene

(3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene (PubChem CID 91579869) has the molecular formula C44H65O2P and a molecular weight of 656.98 g/mol. Its IUPAC name is (3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene.

Molecular Properties

Compound Name(3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene
PubChem CID91579869
Molecular FormulaC44H65O2P
Molecular Weight656.98 g/mol
Exact Mass656.47
IUPAC Name(3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene
SMILESC=C1[C@H](C)CC(=CCP(=O)(c2ccccc2)c2ccccc2)C[C@H]1C.CCC(C)(CC)CCC[C@H](C)C1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C23H27OP.C21H38O/c1-18-16-21(17-19(2)20(18)3)14-15-25(24,22-10-6-4-7-11-22)23-12-8-5-9-13-23;1-6-20(4,7-2)14-8-10-16(3)17-12-13-18-19(22)11-9-15-21(17,18)5/h4-14,18-19H,3,15-17H2,1-2H3;16-18H,6-15H2,1-5H3/t18-,19-;16-,17?,18-,21+/m10/s1
InChIKeyPHUUFPSVCHDCHQ-MGZICEECSA-N
XLogP11.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.98
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene with MolForge

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Related Compounds

(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;trans-(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexan-1-ol;yttrium
CID 160674200
lithium;(3aR,7aR)-7a-methyl-1-[(2S)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(6S)-6-[(4E,7aR)-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane;butane;chloro(triethyl)silane;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene;methane;trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 161444263
(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane;tert-butyl-[(1R,3R,5Z)-5-(2-diphenylphosphorylethylidene)-3-methyl-2-methylidenecyclohexyl]oxy-dimethylsilane;bis(trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol);trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 161133991
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204
(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252
(4E)-1-(6,6-dimethylheptan-2-yl)-4-[2-(3,5-dimethyl-4-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 21337516
(4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 59099443
(1R,3aR,4E,7aR)-4-(bromomethylidene)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene;(1R,3aR,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 162171235
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746
(1R,3aR,7aR)-1-[(2S)-6,6-diethyl-8-[hydroxy(dimethyl)silyl]-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 71084663
(6S)-6-[(4E,7aR)-4-[2-[(5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one;(6S)-6-[(4E,7aR)-4-[(2Z)-2-[(3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,10-dimethyl-2,10-bis(trimethylsilyloxy)undecan-3-one;(7aR)-1-[(6S)-2,10-dimethyl-3-oxo-2,10-bis(trimethylsilyloxy)undecan-6-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;tert-butyl-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2-diphenylphosphorylethylidene)cyclohexyl]oxy-dimethylsilane;tert-butyl-[(1S,3Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(2-diphenylphosphorylethylidene)-2-methylidenecyclohexyl]oxy-dimethylsilane
CID 159618522

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene?
The IUPAC name of (3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene (CID 91579869) is (3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene.
What is the SMILES notation for (3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene?
The canonical SMILES for (3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene is C=C1[C@H](C)CC(=CCP(=O)(c2ccccc2)c2ccccc2)C[C@H]1C.CCC(C)(CC)CCC[C@H](C)C1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene?
The InChIKey is PHUUFPSVCHDCHQ-MGZICEECSA-N. The full InChI is InChI=1S/C23H27OP.C21H38O/c1-18-16-21(17-19(2)20(18)3)14-15-25(24,22-10-6-4-7-11-22)23-12-8-5-9-13-23;1-6-20(4,7-2)14-8-10-16(3)17-12-13-18-19(22)11-9-15-21(17,18)5/h4-14,18-19H,3,15-17H2,1-2H3;16-18H,6-15H2,1-5H3/t18-,19-;16-,17?,18-,21+/m10/s1.
What are the key properties of (3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene?
(3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene has a molecular weight of 656.98 g/mol, XLogP of 11.95, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-[(2S)-6-ethyl-6-methyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethyl-phenylphosphoryl]benzene is sourced from PubChem (CID 91579869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).