(2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one

C37H68O7 — CID 10794005

About (2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one

(2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one (PubChem CID 10794005) has the molecular formula C37H68O7 and a molecular weight of 624.94 g/mol. Its IUPAC name is (2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one
• PubChem CID: 10794005
• Molecular Formula: C37H68O7
• Molecular Weight: 624.94 g/mol
• Exact Mass: 624.50
• IUPAC Name: (2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one
• SMILES: CCCCCCCCCCCCC(O)[C@@H]1CC[C@H](C(O)CCCCCCC(O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1
• InChI: InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31?,32+,33?,34?,35-,36+/m0/s1
• InChIKey: ALYPJDVVTYTPDW-BOXWEHGZSA-N
• XLogP: 7.84
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.94
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one?

The IUPAC name of (2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one (CID 10794005) is (2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one.

What is the SMILES notation for (2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one?

The canonical SMILES for (2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one is CCCCCCCCCCCCC(O)[C@@H]1CC[C@H](C(O)CCCCCCC(O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1.

What is the InChIKey of (2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one?

The InChIKey is ALYPJDVVTYTPDW-BOXWEHGZSA-N. The full InChI is InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31?,32+,33?,34?,35-,36+/m0/s1.

What are the key properties of (2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one?

(2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one has a molecular weight of 624.94 g/mol, XLogP of 7.84, 28 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methyl-4-[(2R)-2,8,15-trihydroxy-15-[(2R,5S)-5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one is sourced from PubChem (CID 10794005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).