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

C24H38O4 — CID 163016245

IUPAC[(E)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@H](OC(C)=O)C[C@H]12
InChIInChI=1S/C24H38O4/c1-16(10-13-27-19(4)25)8-11-23(6)17(2)9-12-24(7)18(3)14-21(15-22(23)24)28-20(5)26/h10,14,17,21-22H,8-9,11-13,15H2,1-7H3/b16-10+/t17-,21+,22-,23+,24+/m1/s1
InChIKeyXSBZWZZHWOYWQL-XNSMMHAVSA-N
MW390.56 g/mol
LogP5.62
Rot. Bonds6

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

[(E)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate (PubChem CID 163016245) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [(E)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
PubChem CID163016245
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[(E)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@H](OC(C)=O)C[C@H]12
InChIInChI=1S/C24H38O4/c1-16(10-13-27-19(4)25)8-11-23(6)17(2)9-12-24(7)18(3)14-21(15-22(23)24)28-20(5)26/h10,14,17,21-22H,8-9,11-13,15H2,1-7H3/b16-10+/t17-,21+,22-,23+,24+/m1/s1
InChIKeyXSBZWZZHWOYWQL-XNSMMHAVSA-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)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-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-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate (CID 163016245) is [(E)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate is CC(=O)OC/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@H](OC(C)=O)C[C@H]12.
What is the InChIKey of [(E)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The InChIKey is XSBZWZZHWOYWQL-XNSMMHAVSA-N. The full InChI is InChI=1S/C24H38O4/c1-16(10-13-27-19(4)25)8-11-23(6)17(2)9-12-24(7)18(3)14-21(15-22(23)24)28-20(5)26/h10,14,17,21-22H,8-9,11-13,15H2,1-7H3/b16-10+/t17-,21+,22-,23+,24+/m1/s1.
What are the key properties of [(E)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate?
[(E)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-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)-5-[(1S,2R,4aR,7R,8aR)-7-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 163016245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).