[(E)-2-acetyloxy-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-2-methylhept-4-en-3-yl] acetate

C24H38O5 — CID 15227487

About [(E)-2-acetyloxy-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-2-methylhept-4-en-3-yl] acetate

[(E)-2-acetyloxy-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-2-methylhept-4-en-3-yl] acetate (PubChem CID 15227487) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is [(E)-2-acetyloxy-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-2-methylhept-4-en-3-yl] acetate.

Molecular Properties

• Compound Name: [(E)-2-acetyloxy-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-2-methylhept-4-en-3-yl] acetate
• PubChem CID: 15227487
• Molecular Formula: C24H38O5
• Molecular Weight: 406.56 g/mol
• Exact Mass: 406.27
• IUPAC Name: [(E)-2-acetyloxy-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-2-methylhept-4-en-3-yl] acetate
• SMILES: C=C[C@@]1(C)CC[C@H](C(C)(O)/C=C/C(OC(C)=O)C(C)(C)OC(C)=O)C[C@@H]1C(=C)C
• InChI: InChI=1S/C24H38O5/c1-10-23(8)13-11-19(15-20(23)16(2)3)24(9,27)14-12-21(28-17(4)25)22(6,7)29-18(5)26/h10,12,14,19-21,27H,1-2,11,13,15H2,3-9H3/b14-12+/t19-,20+,21?,23-,24?/m0/s1
• InChIKey: SQLYCSPKEXKRPO-LRZRMNRQSA-N
• XLogP: 4.75
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.56
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-2-acetyloxy-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-2-methylhept-4-en-3-yl] acetate?

The IUPAC name of [(E)-2-acetyloxy-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-2-methylhept-4-en-3-yl] acetate (CID 15227487) is [(E)-2-acetyloxy-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-2-methylhept-4-en-3-yl] acetate.

What is the SMILES notation for [(E)-2-acetyloxy-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-2-methylhept-4-en-3-yl] acetate?

The canonical SMILES for [(E)-2-acetyloxy-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-2-methylhept-4-en-3-yl] acetate is C=C[C@@]1(C)CC[C@H](C(C)(O)/C=C/C(OC(C)=O)C(C)(C)OC(C)=O)C[C@@H]1C(=C)C.

What is the InChIKey of [(E)-2-acetyloxy-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-2-methylhept-4-en-3-yl] acetate?

The InChIKey is SQLYCSPKEXKRPO-LRZRMNRQSA-N. The full InChI is InChI=1S/C24H38O5/c1-10-23(8)13-11-19(15-20(23)16(2)3)24(9,27)14-12-21(28-17(4)25)22(6,7)29-18(5)26/h10,12,14,19-21,27H,1-2,11,13,15H2,3-9H3/b14-12+/t19-,20+,21?,23-,24?/m0/s1.

What are the key properties of [(E)-2-acetyloxy-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-2-methylhept-4-en-3-yl] acetate?

[(E)-2-acetyloxy-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-2-methylhept-4-en-3-yl] acetate has a molecular weight of 406.56 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-acetyloxy-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-2-methylhept-4-en-3-yl] acetate is sourced from PubChem (CID 15227487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).