4-[(13R)-13-[(2R,5R)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-10,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one

C38H66O8 — CID 10508457

About 4-[(13R)-13-[(2R,5R)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-10,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one

4-[(13R)-13-[(2R,5R)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-10,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one (PubChem CID 10508457) has the molecular formula C38H66O8 and a molecular weight of 650.94 g/mol. Its IUPAC name is 4-[(13R)-13-[(2R,5R)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-10,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: 4-[(13R)-13-[(2R,5R)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-10,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one
• PubChem CID: 10508457
• Molecular Formula: C38H66O8
• Molecular Weight: 650.94 g/mol
• Exact Mass: 650.48
• IUPAC Name: 4-[(13R)-13-[(2R,5R)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-10,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCC[C@H]1CCC[C@@H]([C@H]2CC[C@@H]([C@H]3CC[C@H]([C@H](O)CCC(O)CCCCCCCCCC4=CC(C)OC4=O)O3)O2)OCO1
• InChI: InChI=1S/C38H66O8/c1-3-4-5-13-17-31-18-14-19-34(43-27-42-31)35-24-25-37(46-35)36-23-22-33(45-36)32(40)21-20-30(39)16-12-10-8-6-7-9-11-15-29-26-28(2)44-38(29)41/h26,28,30-37,39-40H,3-25,27H2,1-2H3/t28?,30?,31-,32+,33+,34-,35+,36+,37-/m0/s1
• InChIKey: DGMTZJBMTJAMJZ-TXRSSHADSA-N
• XLogP: 7.85
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.94
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
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 4-[(13R)-13-[(2R,5R)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-10,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one?

The IUPAC name of 4-[(13R)-13-[(2R,5R)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-10,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one (CID 10508457) is 4-[(13R)-13-[(2R,5R)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-10,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for 4-[(13R)-13-[(2R,5R)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-10,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for 4-[(13R)-13-[(2R,5R)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-10,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one is CCCCCC[C@H]1CCC[C@@H]([C@H]2CC[C@@H]([C@H]3CC[C@H]([C@H](O)CCC(O)CCCCCCCCCC4=CC(C)OC4=O)O3)O2)OCO1.

What is the InChIKey of 4-[(13R)-13-[(2R,5R)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-10,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one?

The InChIKey is DGMTZJBMTJAMJZ-TXRSSHADSA-N. The full InChI is InChI=1S/C38H66O8/c1-3-4-5-13-17-31-18-14-19-34(43-27-42-31)35-24-25-37(46-35)36-23-22-33(45-36)32(40)21-20-30(39)16-12-10-8-6-7-9-11-15-29-26-28(2)44-38(29)41/h26,28,30-37,39-40H,3-25,27H2,1-2H3/t28?,30?,31-,32+,33+,34-,35+,36+,37-/m0/s1.

What are the key properties of 4-[(13R)-13-[(2R,5R)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-10,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one?

4-[(13R)-13-[(2R,5R)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-10,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 650.94 g/mol, XLogP of 7.85, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(13R)-13-[(2R,5R)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-10,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10508457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).