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

C28H40O4 — CID 71472154

IUPAC(1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(7aR)-1-[(E,2S)-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)C1CCC2/C(=C/C(=O)OC3(C)CCC=CC3=O)C(=O)CC[C@@]21C
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-MFJAYZNKSA-N
MW440.62 g/mol
LogP6.01
Rot. Bonds6

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

(1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(7aR)-1-[(E,2S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate (PubChem CID 71472154) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is (1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(7aR)-1-[(E,2S)-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(1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(7aR)-1-[(E,2S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate
PubChem CID71472154
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name(1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(7aR)-1-[(E,2S)-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)C1CCC2/C(=C/C(=O)OC3(C)CCC=CC3=O)C(=O)CC[C@@]21C
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-MFJAYZNKSA-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 (1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(7aR)-1-[(E,2S)-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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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(7aR)-1-[(E,2S)-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 (1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(7aR)-1-[(E,2S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate (CID 71472154) is (1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(7aR)-1-[(E,2S)-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 (1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(7aR)-1-[(E,2S)-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 (1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(7aR)-1-[(E,2S)-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)C1CCC2/C(=C/C(=O)OC3(C)CCC=CC3=O)C(=O)CC[C@@]21C.
What is the InChIKey of (1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(7aR)-1-[(E,2S)-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-MFJAYZNKSA-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 (1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(7aR)-1-[(E,2S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate?
(1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(7aR)-1-[(E,2S)-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 (1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(7aR)-1-[(E,2S)-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 71472154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).