ethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate

C23H34O3 — CID 10522418

IUPACethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate
SMILESC=C(C)CC/C=C1\C=C/CC2(C)CCC(=O)[C@@](C)(C(=O)OCC)[C@H]2CC1
InChIInChI=1S/C23H34O3/c1-6-26-21(25)23(5)19-13-12-18(10-7-9-17(2)3)11-8-15-22(19,4)16-14-20(23)24/h8,10-11,19H,2,6-7,9,12-16H2,1,3-5H3/b11-8-,18-10+/t19-,22?,23-/m0/s1
InChIKeyQHVWEAWLWBKMBH-KHPMNLOMSA-N
MW358.52 g/mol
LogP5.56
Rot. Bonds5

About ethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate

ethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate (PubChem CID 10522418) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is ethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate
PubChem CID10522418
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Nameethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate
SMILESC=C(C)CC/C=C1\C=C/CC2(C)CCC(=O)[C@@](C)(C(=O)OCC)[C@H]2CC1
InChIInChI=1S/C23H34O3/c1-6-26-21(25)23(5)19-13-12-18(10-7-9-17(2)3)11-8-15-22(19,4)16-14-20(23)24/h8,10-11,19H,2,6-7,9,12-16H2,1,3-5H3/b11-8-,18-10+/t19-,22?,23-/m0/s1
InChIKeyQHVWEAWLWBKMBH-KHPMNLOMSA-N
XLogP5.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate?
The IUPAC name of ethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate (CID 10522418) is ethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate.
What is the SMILES notation for ethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate?
The canonical SMILES for ethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate is C=C(C)CC/C=C1\C=C/CC2(C)CCC(=O)[C@@](C)(C(=O)OCC)[C@H]2CC1.
What is the InChIKey of ethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate?
The InChIKey is QHVWEAWLWBKMBH-KHPMNLOMSA-N. The full InChI is InChI=1S/C23H34O3/c1-6-26-21(25)23(5)19-13-12-18(10-7-9-17(2)3)11-8-15-22(19,4)16-14-20(23)24/h8,10-11,19H,2,6-7,9,12-16H2,1,3-5H3/b11-8-,18-10+/t19-,22?,23-/m0/s1.
What are the key properties of ethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate?
ethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate has a molecular weight of 358.52 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,4aS,7Z,8Z)-4,10a-dimethyl-7-(4-methylpent-4-enylidene)-3-oxo-1,2,4a,5,6,10-hexahydrobenzo[8]annulene-4-carboxylate is sourced from PubChem (CID 10522418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).