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

C24H38O4 — CID 46873594

IUPAC[(E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)[C@@H](C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OC(C)=O
InChIInChI=1S/C24H38O4/c1-16-9-10-22-23(5,6)12-8-13-24(22,7)20(16)15-21(28-19(4)26)17(2)11-14-27-18(3)25/h9,11,20-22H,8,10,12-15H2,1-7H3/b17-11+/t20-,21+,22-,24+/m0/s1
InChIKeyCSCKDMYBZHVWQZ-BUNRFGHDSA-N
MW390.56 g/mol
LogP5.62
Rot. Bonds6

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

[(E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate (PubChem CID 46873594) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [(E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate
PubChem CID46873594
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[(E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)[C@@H](C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OC(C)=O
InChIInChI=1S/C24H38O4/c1-16-9-10-22-23(5,6)12-8-13-24(22,7)20(16)15-21(28-19(4)26)17(2)11-14-27-18(3)25/h9,11,20-22H,8,10,12-15H2,1-7H3/b17-11+/t20-,21+,22-,24+/m0/s1
InChIKeyCSCKDMYBZHVWQZ-BUNRFGHDSA-N
XLogP5.62
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 ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate?
The IUPAC name of [(E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate (CID 46873594) is [(E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate?
The canonical SMILES for [(E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate is CC(=O)OC/C=C(\C)[C@@H](C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)OC(C)=O.
What is the InChIKey of [(E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate?
The InChIKey is CSCKDMYBZHVWQZ-BUNRFGHDSA-N. The full InChI is InChI=1S/C24H38O4/c1-16-9-10-22-23(5,6)12-8-13-24(22,7)20(16)15-21(28-19(4)26)17(2)11-14-27-18(3)25/h9,11,20-22H,8,10,12-15H2,1-7H3/b17-11+/t20-,21+,22-,24+/m0/s1.
What are the key properties of [(E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate?
[(E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate has a molecular weight of 390.56 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-acetyloxy-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 46873594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).