(2S)-4-[(2R,8R)-9-[(2S,5S)-5-[(1S)-3-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-1-hydroxypropyl]oxolan-2-yl]-2,8-dihydroxynonyl]-2-methyl-2H-furan-5-one

C38H68O8 — CID 10818047

About (2S)-4-[(2R,8R)-9-[(2S,5S)-5-[(1S)-3-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-1-hydroxypropyl]oxolan-2-yl]-2,8-dihydroxynonyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2R,8R)-9-[(2S,5S)-5-[(1S)-3-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-1-hydroxypropyl]oxolan-2-yl]-2,8-dihydroxynonyl]-2-methyl-2H-furan-5-one (PubChem CID 10818047) has the molecular formula C38H68O8 and a molecular weight of 652.95 g/mol. Its IUPAC name is (2S)-4-[(2R,8R)-9-[(2S,5S)-5-[(1S)-3-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-1-hydroxypropyl]oxolan-2-yl]-2,8-dihydroxynonyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[(2R,8R)-9-[(2S,5S)-5-[(1S)-3-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-1-hydroxypropyl]oxolan-2-yl]-2,8-dihydroxynonyl]-2-methyl-2H-furan-5-one
• PubChem CID: 10818047
• Molecular Formula: C38H68O8
• Molecular Weight: 652.95 g/mol
• Exact Mass: 652.49
• IUPAC Name: (2S)-4-[(2R,8R)-9-[(2S,5S)-5-[(1S)-3-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-1-hydroxypropyl]oxolan-2-yl]-2,8-dihydroxynonyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCCCC1OC(C)(C)OC1CC[C@H](O)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1
• InChI: InChI=1S/C38H68O8/c1-5-6-7-8-9-10-11-12-13-17-20-35-36(46-38(3,4)45-35)24-22-33(41)34-23-21-32(44-34)27-31(40)19-16-14-15-18-30(39)26-29-25-28(2)43-37(29)42/h25,28,30-36,39-41H,5-24,26-27H2,1-4H3/t28-,30+,31+,32-,33-,34-,35?,36?/m0/s1
• InChIKey: QUZGQQBXMOMZOH-ACAHPNHYSA-N
• XLogP: 7.83
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.95
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2R,8R)-9-[(2S,5S)-5-[(1S)-3-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-1-hydroxypropyl]oxolan-2-yl]-2,8-dihydroxynonyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[(2R,8R)-9-[(2S,5S)-5-[(1S)-3-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-1-hydroxypropyl]oxolan-2-yl]-2,8-dihydroxynonyl]-2-methyl-2H-furan-5-one (CID 10818047) is (2S)-4-[(2R,8R)-9-[(2S,5S)-5-[(1S)-3-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-1-hydroxypropyl]oxolan-2-yl]-2,8-dihydroxynonyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2S)-4-[(2R,8R)-9-[(2S,5S)-5-[(1S)-3-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-1-hydroxypropyl]oxolan-2-yl]-2,8-dihydroxynonyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2S)-4-[(2R,8R)-9-[(2S,5S)-5-[(1S)-3-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-1-hydroxypropyl]oxolan-2-yl]-2,8-dihydroxynonyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCCC1OC(C)(C)OC1CC[C@H](O)[C@@H]1CC[C@@H](C[C@H](O)CCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1.

What is the InChIKey of (2S)-4-[(2R,8R)-9-[(2S,5S)-5-[(1S)-3-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-1-hydroxypropyl]oxolan-2-yl]-2,8-dihydroxynonyl]-2-methyl-2H-furan-5-one?

The InChIKey is QUZGQQBXMOMZOH-ACAHPNHYSA-N. The full InChI is InChI=1S/C38H68O8/c1-5-6-7-8-9-10-11-12-13-17-20-35-36(46-38(3,4)45-35)24-22-33(41)34-23-21-32(44-34)27-31(40)19-16-14-15-18-30(39)26-29-25-28(2)43-37(29)42/h25,28,30-36,39-41H,5-24,26-27H2,1-4H3/t28-,30+,31+,32-,33-,34-,35?,36?/m0/s1.

What are the key properties of (2S)-4-[(2R,8R)-9-[(2S,5S)-5-[(1S)-3-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-1-hydroxypropyl]oxolan-2-yl]-2,8-dihydroxynonyl]-2-methyl-2H-furan-5-one?

(2S)-4-[(2R,8R)-9-[(2S,5S)-5-[(1S)-3-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-1-hydroxypropyl]oxolan-2-yl]-2,8-dihydroxynonyl]-2-methyl-2H-furan-5-one has a molecular weight of 652.95 g/mol, XLogP of 7.83, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(2R,8R)-9-[(2S,5S)-5-[(1S)-3-(5-dodecyl-2,2-dimethyl-1,3-dioxolan-4-yl)-1-hydroxypropyl]oxolan-2-yl]-2,8-dihydroxynonyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10818047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).