[(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate

C28H42O5 — CID 24746264

IUPAC[(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate
SMILESCC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C(=O)O[C@]3(C)CC[C@@H](O)CC3=O)C(=O)CC[C@]12C
InChIInChI=1S/C28H42O5/c1-17(2)18(3)7-8-19(4)22-9-10-23-21(24(30)12-13-27(22,23)5)16-26(32)33-28(6)14-11-20(29)15-25(28)31/h7-8,16-20,22-23,29H,9-15H2,1-6H3/b8-7+,21-16-/t18?,19-,20-,22-,23+,27-,28-/m1/s1
InChIKeyHTXUAQKMNHGMFH-BXZPPMEMSA-N
MW458.64 g/mol
LogP5.21
Rot. Bonds6

About [(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate

[(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate (PubChem CID 24746264) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is [(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate.

Molecular Properties

Compound Name[(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate
PubChem CID24746264
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Name[(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate
SMILESCC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C(=O)O[C@]3(C)CC[C@@H](O)CC3=O)C(=O)CC[C@]12C
InChIInChI=1S/C28H42O5/c1-17(2)18(3)7-8-19(4)22-9-10-23-21(24(30)12-13-27(22,23)5)16-26(32)33-28(6)14-11-20(29)15-25(28)31/h7-8,16-20,22-23,29H,9-15H2,1-6H3/b8-7+,21-16-/t18?,19-,20-,22-,23+,27-,28-/m1/s1
InChIKeyHTXUAQKMNHGMFH-BXZPPMEMSA-N
XLogP5.21
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate
CID 163089304
(3R,5R,10S,13R,14S,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 125032042
(3S,10S,13R,14R,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91743901
(2R,5S,7R,9R,12R,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-en-10-one
CID 163014060
(3S,9S,10R,13R,14S,17R)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125126218
(3R,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124897130
(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70544775
(3S,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7094294
(9R,10R,13R,14R,17S)-17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163000927
(3S,9S,10R,13R,14R,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163000930
(3S,10R,13R)-17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91171783
1-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 143488970

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate?
The IUPAC name of [(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate (CID 24746264) is [(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate.
What is the SMILES notation for [(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate?
The canonical SMILES for [(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate is CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C(=O)O[C@]3(C)CC[C@@H](O)CC3=O)C(=O)CC[C@]12C.
What is the InChIKey of [(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate?
The InChIKey is HTXUAQKMNHGMFH-BXZPPMEMSA-N. The full InChI is InChI=1S/C28H42O5/c1-17(2)18(3)7-8-19(4)22-9-10-23-21(24(30)12-13-27(22,23)5)16-26(32)33-28(6)14-11-20(29)15-25(28)31/h7-8,16-20,22-23,29H,9-15H2,1-6H3/b8-7+,21-16-/t18?,19-,20-,22-,23+,27-,28-/m1/s1.
What are the key properties of [(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate?
[(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate has a molecular weight of 458.64 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-hydroxy-1-methyl-2-oxocyclohexyl] (2Z)-2-[(1R,3aR,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate is sourced from PubChem (CID 24746264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).