[(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate

C19H30O5 — CID 125113886

About [(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate

[(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate (PubChem CID 125113886) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is [(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate.

Molecular Properties

• Compound Name: [(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
• PubChem CID: 125113886
• Molecular Formula: C19H30O5
• Molecular Weight: 338.44 g/mol
• Exact Mass: 338.21
• IUPAC Name: [(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
• SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)C(C)(C)[C@@H]1CCC[C@]21CO1
• InChI: InChI=1S/C19H30O5/c1-12-9-16(24-14(3)21)19(11-22-13(2)20)15(17(12,4)5)7-6-8-18(19)10-23-18/h12,15-16H,6-11H2,1-5H3/t12-,15+,16+,18+,19+/m1/s1
• InChIKey: PZHIPRLWEBZWMY-XVPBMSJJSA-N
• XLogP: 3.10
• TPSA: 65.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.44
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate?

The IUPAC name of [(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate (CID 125113886) is [(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate.

What is the SMILES notation for [(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate?

The canonical SMILES for [(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate is CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)C(C)(C)[C@@H]1CCC[C@]21CO1.

What is the InChIKey of [(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate?

The InChIKey is PZHIPRLWEBZWMY-XVPBMSJJSA-N. The full InChI is InChI=1S/C19H30O5/c1-12-9-16(24-14(3)21)19(11-22-13(2)20)15(17(12,4)5)7-6-8-18(19)10-23-18/h12,15-16H,6-11H2,1-5H3/t12-,15+,16+,18+,19+/m1/s1.

What are the key properties of [(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate?

[(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate has a molecular weight of 338.44 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,5S,7R,8aS)-5-acetyloxy-7,8,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate is sourced from PubChem (CID 125113886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).