[(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

C28H40O4 — CID 163089304

IUPAC[(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
SMILESCC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2/C(=C/C(=O)O[C@]3(C)CCC=CC3=O)C(=O)CC[C@]12C
InChIInChI=1S/C28H40O4/c1-18(2)19(3)10-11-20(4)22-12-13-23-21(24(29)14-16-27(22,23)5)17-26(31)32-28(6)15-8-7-9-25(28)30/h7,9-11,17-20,22-23H,8,12-16H2,1-6H3/b11-10+,21-17-/t19-,20-,22+,23-,27+,28+/m0/s1
InChIKeyHHOHGMGBNVADCJ-RXALKEQMSA-N
MW440.62 g/mol
LogP6.01
Rot. Bonds6

About [(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

[(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 (PubChem CID 163089304) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163089304
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name[(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
SMILESCC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2/C(=C/C(=O)O[C@]3(C)CCC=CC3=O)C(=O)CC[C@]12C
InChIInChI=1S/C28H40O4/c1-18(2)19(3)10-11-20(4)22-12-13-23-21(24(29)14-16-27(22,23)5)17-26(31)32-28(6)15-8-7-9-25(28)30/h7,9-11,17-20,22-23H,8,12-16H2,1-6H3/b11-10+,21-17-/t19-,20-,22+,23-,27+,28+/m0/s1
InChIKeyHHOHGMGBNVADCJ-RXALKEQMSA-N
XLogP6.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
(10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 163023067
[(10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57373494
[(3S,10S,13R)-17-[(E,2S)-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-yl] acetate
CID 6432813
[(3S,10S,13R,14R,17S)-17-[(Z,2S,5R)-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-yl] acetate
CID 162915384
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
(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
(2R,5S,7R,9S,10S,12R,15R,16R)-15-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
CID 14841774
[(3R,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031680
(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
(3S,5S,9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 11293725

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2/C(=C/C(=O)O[C@]3(C)CCC=CC3=O)C(=O)CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is HHOHGMGBNVADCJ-RXALKEQMSA-N. The full InChI is InChI=1S/C28H40O4/c1-18(2)19(3)10-11-20(4)22-12-13-23-21(24(29)14-16-27(22,23)5)17-26(31)32-28(6)15-8-7-9-25(28)30/h7,9-11,17-20,22-23H,8,12-16H2,1-6H3/b11-10+,21-17-/t19-,20-,22+,23-,27+,28+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 440.62 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163089304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).