[(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate

C24H38O4 — CID 163001743

IUPAC[(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC1=C(C)[C@@H](OC(C)=O)C[C@@H]2C(C)(C)CCC[C@@]12C
InChIInChI=1S/C24H38O4/c1-16(11-14-27-18(3)25)9-10-20-17(2)21(28-19(4)26)15-22-23(5,6)12-8-13-24(20,22)7/h11,21-22H,8-10,12-15H2,1-7H3/b16-11+/t21-,22+,24-/m0/s1
InChIKeyICEGYOHHBVYDCW-PBATXQDJSA-N
MW390.56 g/mol
LogP5.76
Rot. Bonds6

About [(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate

[(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate (PubChem CID 163001743) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
PubChem CID163001743
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC1=C(C)[C@@H](OC(C)=O)C[C@@H]2C(C)(C)CCC[C@@]12C
InChIInChI=1S/C24H38O4/c1-16(11-14-27-18(3)25)9-10-20-17(2)21(28-19(4)26)15-22-23(5,6)12-8-13-24(20,22)7/h11,21-22H,8-10,12-15H2,1-7H3/b16-11+/t21-,22+,24-/m0/s1
InChIKeyICEGYOHHBVYDCW-PBATXQDJSA-N
XLogP5.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate (CID 163001743) is [(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate is CC(=O)OC/C=C(\C)CCC1=C(C)[C@@H](OC(C)=O)C[C@@H]2C(C)(C)CCC[C@@]12C.
What is the InChIKey of [(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The InChIKey is ICEGYOHHBVYDCW-PBATXQDJSA-N. The full InChI is InChI=1S/C24H38O4/c1-16(11-14-27-18(3)25)9-10-20-17(2)21(28-19(4)26)15-22-23(5,6)12-8-13-24(20,22)7/h11,21-22H,8-10,12-15H2,1-7H3/b16-11+/t21-,22+,24-/m0/s1.
What are the key properties of [(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate?
[(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate has a molecular weight of 390.56 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(3S,4aR,8aR)-3-acetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 163001743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).