methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate

C27H42O5 — CID 45044689

About methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate

methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate (PubChem CID 45044689) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate
• PubChem CID: 45044689
• Molecular Formula: C27H42O5
• Molecular Weight: 446.63 g/mol
• Exact Mass: 446.30
• IUPAC Name: methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate
• SMILES: COC(=O)CCC(C)C1CCC2C3CCC4C[C@H](OC(C)=O)CCC4(C)C3[C@@H]3O[C@@H]3C12C
• InChI: InChI=1S/C27H42O5/c1-15(6-11-22(29)30-5)20-9-10-21-19-8-7-17-14-18(31-16(2)28)12-13-26(17,3)23(19)24-25(32-24)27(20,21)4/h15,17-21,23-25H,6-14H2,1-5H3/t15?,17?,18-,19?,20?,21?,23?,24+,25+,26?,27?/m1/s1
• InChIKey: CYPQELKXBYBDOE-JZDYZZIPSA-N
• XLogP: 5.15
• TPSA: 65.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.63
LogP ≤ 5	5.15
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 methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate?

The IUPAC name of methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate (CID 45044689) is methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate.

What is the SMILES notation for methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate?

The canonical SMILES for methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate is COC(=O)CCC(C)C1CCC2C3CCC4C[C@H](OC(C)=O)CCC4(C)C3[C@@H]3O[C@@H]3C12C.

What is the InChIKey of methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate?

The InChIKey is CYPQELKXBYBDOE-JZDYZZIPSA-N. The full InChI is InChI=1S/C27H42O5/c1-15(6-11-22(29)30-5)20-9-10-21-19-8-7-17-14-18(31-16(2)28)12-13-26(17,3)23(19)24-25(32-24)27(20,21)4/h15,17-21,23-25H,6-14H2,1-5H3/t15?,17?,18-,19?,20?,21?,23?,24+,25+,26?,27?/m1/s1.

What are the key properties of methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate?

methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate has a molecular weight of 446.63 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S,4R,15R)-15-acetyloxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate is sourced from PubChem (CID 45044689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).