(2S)-4-[2,8-dihydroxy-9-[5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one

C37H66O7 — CID 10394138

About (2S)-4-[2,8-dihydroxy-9-[5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one

(2S)-4-[2,8-dihydroxy-9-[5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one (PubChem CID 10394138) has the molecular formula C37H66O7 and a molecular weight of 622.93 g/mol. Its IUPAC name is (2S)-4-[2,8-dihydroxy-9-[5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[2,8-dihydroxy-9-[5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
• PubChem CID: 10394138
• Molecular Formula: C37H66O7
• Molecular Weight: 622.93 g/mol
• Exact Mass: 622.48
• IUPAC Name: (2S)-4-[2,8-dihydroxy-9-[5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCCCCCC(O)C1CCC(C2CCC(CC(O)CCCCCC(O)CC3=C[C@H](C)OC3=O)O2)O1
• InChI: InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-33(40)34-23-24-36(44-34)35-22-21-32(43-35)27-31(39)19-16-14-15-18-30(38)26-29-25-28(2)42-37(29)41/h25,28,30-36,38-40H,3-24,26-27H2,1-2H3/t28-,30?,31?,32?,33?,34?,35?,36?/m0/s1
• InChIKey: RPWHFSWLPTYQRP-GWBQFEJSSA-N
• XLogP: 7.86
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.93
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
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)-4-[2,8-dihydroxy-9-[5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[2,8-dihydroxy-9-[5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one (CID 10394138) is (2S)-4-[2,8-dihydroxy-9-[5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2S)-4-[2,8-dihydroxy-9-[5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2S)-4-[2,8-dihydroxy-9-[5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCCCCC(O)C1CCC(C2CCC(CC(O)CCCCCC(O)CC3=C[C@H](C)OC3=O)O2)O1.

What is the InChIKey of (2S)-4-[2,8-dihydroxy-9-[5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?

The InChIKey is RPWHFSWLPTYQRP-GWBQFEJSSA-N. The full InChI is InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-33(40)34-23-24-36(44-34)35-22-21-32(43-35)27-31(39)19-16-14-15-18-30(38)26-29-25-28(2)42-37(29)41/h25,28,30-36,38-40H,3-24,26-27H2,1-2H3/t28-,30?,31?,32?,33?,34?,35?,36?/m0/s1.

What are the key properties of (2S)-4-[2,8-dihydroxy-9-[5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one?

(2S)-4-[2,8-dihydroxy-9-[5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one has a molecular weight of 622.93 g/mol, XLogP of 7.86, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2,8-dihydroxy-9-[5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10394138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).