[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate

C24H38O4 — CID 91884742

IUPAC[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
SMILESC=C1CC[C@H]2[C@@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/COC(C)=O
InChIInChI=1S/C24H38O4/c1-17(12-15-27-19(3)25)8-10-21-18(2)9-11-22-23(5,16-28-20(4)26)13-7-14-24(21,22)6/h12,21-22H,2,7-11,13-16H2,1,3-6H3/b17-12+/t21-,22-,23+,24+/m0/s1
InChIKeyLBHXIQMBWNFUCB-AOYOYUNPSA-N
MW390.56 g/mol
LogP5.62
Rot. Bonds7

About [(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate

[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate (PubChem CID 91884742) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
PubChem CID91884742
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
SMILESC=C1CC[C@H]2[C@@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/COC(C)=O
InChIInChI=1S/C24H38O4/c1-17(12-15-27-19(3)25)8-10-21-18(2)9-11-22-23(5,16-28-20(4)26)13-7-14-24(21,22)6/h12,21-22H,2,7-11,13-16H2,1,3-6H3/b17-12+/t21-,22-,23+,24+/m0/s1
InChIKeyLBHXIQMBWNFUCB-AOYOYUNPSA-N
XLogP5.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate (CID 91884742) is [(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate is C=C1CC[C@H]2[C@@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/COC(C)=O.
What is the InChIKey of [(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The InChIKey is LBHXIQMBWNFUCB-AOYOYUNPSA-N. The full InChI is InChI=1S/C24H38O4/c1-17(12-15-27-19(3)25)8-10-21-18(2)9-11-22-23(5,16-28-20(4)26)13-7-14-24(21,22)6/h12,21-22H,2,7-11,13-16H2,1,3-6H3/b17-12+/t21-,22-,23+,24+/m0/s1.
What are the key properties of [(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate?
[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate has a molecular weight of 390.56 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 91884742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).