[(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate

C19H28O4 — CID 16742794

IUPAC[(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
SMILESCC(=O)O[C@H]1CCC2=CCC[C@H](C)[C@@]2(C)/C=C(/C)[C@@H]1OC(C)=O
InChIInChI=1S/C19H28O4/c1-12-11-19(5)13(2)7-6-8-16(19)9-10-17(22-14(3)20)18(12)23-15(4)21/h8,11,13,17-18H,6-7,9-10H2,1-5H3/b12-11-/t13-,17-,18-,19+/m0/s1
InChIKeyLKKOWPFRDNDSEA-NCEFMJJWSA-N
MW320.43 g/mol
LogP3.95
Rot. Bonds2

About [(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate

[(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate (PubChem CID 16742794) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate.

Molecular Properties

Compound Name[(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
PubChem CID16742794
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
SMILESCC(=O)O[C@H]1CCC2=CCC[C@H](C)[C@@]2(C)/C=C(/C)[C@@H]1OC(C)=O
InChIInChI=1S/C19H28O4/c1-12-11-19(5)13(2)7-6-8-16(19)9-10-17(22-14(3)20)18(12)23-15(4)21/h8,11,13,17-18H,6-7,9-10H2,1-5H3/b12-11-/t13-,17-,18-,19+/m0/s1
InChIKeyLKKOWPFRDNDSEA-NCEFMJJWSA-N
XLogP3.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate?
The IUPAC name of [(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate (CID 16742794) is [(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate.
What is the SMILES notation for [(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate?
The canonical SMILES for [(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate is CC(=O)O[C@H]1CCC2=CCC[C@H](C)[C@@]2(C)/C=C(/C)[C@@H]1OC(C)=O.
What is the InChIKey of [(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate?
The InChIKey is LKKOWPFRDNDSEA-NCEFMJJWSA-N. The full InChI is InChI=1S/C19H28O4/c1-12-11-19(5)13(2)7-6-8-16(19)9-10-17(22-14(3)20)18(12)23-15(4)21/h8,11,13,17-18H,6-7,9-10H2,1-5H3/b12-11-/t13-,17-,18-,19+/m0/s1.
What are the key properties of [(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate?
[(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate has a molecular weight of 320.43 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate is sourced from PubChem (CID 16742794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).