methyl (4S)-4-[(1R,2R,4S,5S,6S,9R,10R,13R,18S)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate

C25H40O3 — CID 125029398

About methyl (4S)-4-[(1R,2R,4S,5S,6S,9R,10R,13R,18S)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate

methyl (4S)-4-[(1R,2R,4S,5S,6S,9R,10R,13R,18S)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate (PubChem CID 125029398) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is methyl (4S)-4-[(1R,2R,4S,5S,6S,9R,10R,13R,18S)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4S)-4-[(1R,2R,4S,5S,6S,9R,10R,13R,18S)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate
• PubChem CID: 125029398
• Molecular Formula: C25H40O3
• Molecular Weight: 388.59 g/mol
• Exact Mass: 388.30
• IUPAC Name: methyl (4S)-4-[(1R,2R,4S,5S,6S,9R,10R,13R,18S)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate
• SMILES: COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3[C@H]3O[C@H]3[C@]21C
• InChI: InChI=1S/C25H40O3/c1-15(8-13-20(26)27-4)18-11-12-19-17-10-9-16-7-5-6-14-24(16,2)21(17)22-23(28-22)25(18,19)3/h15-19,21-23H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,21-,22+,23+,24-,25-/m0/s1
• InChIKey: FXRYPRSTXONWAP-DNELJRJFSA-N
• XLogP: 5.61
• TPSA: 38.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.59
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(1R,2R,4S,5S,6S,9R,10R,13R,18S)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate?

The IUPAC name of methyl (4S)-4-[(1R,2R,4S,5S,6S,9R,10R,13R,18S)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate (CID 125029398) is methyl (4S)-4-[(1R,2R,4S,5S,6S,9R,10R,13R,18S)-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 (4S)-4-[(1R,2R,4S,5S,6S,9R,10R,13R,18S)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate?

The canonical SMILES for methyl (4S)-4-[(1R,2R,4S,5S,6S,9R,10R,13R,18S)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate is COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3[C@H]3O[C@H]3[C@]21C.

What is the InChIKey of methyl (4S)-4-[(1R,2R,4S,5S,6S,9R,10R,13R,18S)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate?

The InChIKey is FXRYPRSTXONWAP-DNELJRJFSA-N. The full InChI is InChI=1S/C25H40O3/c1-15(8-13-20(26)27-4)18-11-12-19-17-10-9-16-7-5-6-14-24(16,2)21(17)22-23(28-22)25(18,19)3/h15-19,21-23H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,21-,22+,23+,24-,25-/m0/s1.

What are the key properties of methyl (4S)-4-[(1R,2R,4S,5S,6S,9R,10R,13R,18S)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate?

methyl (4S)-4-[(1R,2R,4S,5S,6S,9R,10R,13R,18S)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate has a molecular weight of 388.59 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[(1R,2R,4S,5S,6S,9R,10R,13R,18S)-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]pentanoate is sourced from PubChem (CID 125029398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).