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

C38H66O7 — CID 23242721

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

(2S)-4-[(13S)-13-[(2S,5S)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one (PubChem CID 23242721) has the molecular formula C38H66O7 and a molecular weight of 634.94 g/mol. Its IUPAC name is (2S)-4-[(13S)-13-[(2S,5S)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[(13S)-13-[(2S,5S)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one
• PubChem CID: 23242721
• Molecular Formula: C38H66O7
• Molecular Weight: 634.94 g/mol
• Exact Mass: 634.48
• IUPAC Name: (2S)-4-[(13S)-13-[(2S,5S)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-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)CCCCCCCCCCCCC4=C[C@H](C)OC4=O)O3)O2)OCO1
• InChI: InChI=1S/C38H66O7/c1-3-4-5-15-19-31-20-17-22-34(42-28-41-31)35-25-26-37(45-35)36-24-23-33(44-36)32(39)21-16-13-11-9-7-6-8-10-12-14-18-30-27-29(2)43-38(30)40/h27,29,31-37,39H,3-26,28H2,1-2H3/t29-,31-,32-,33-,34-,35+,36-,37-/m0/s1
• InChIKey: MVQUOALZGNFGRC-KQNWBVKWSA-N
• XLogP: 8.88
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.94
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
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-[(13S)-13-[(2S,5S)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[(13S)-13-[(2S,5S)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one (CID 23242721) is (2S)-4-[(13S)-13-[(2S,5S)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one.

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

The canonical SMILES for (2S)-4-[(13S)-13-[(2S,5S)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-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)CCCCCCCCCCCCC4=C[C@H](C)OC4=O)O3)O2)OCO1.

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

The InChIKey is MVQUOALZGNFGRC-KQNWBVKWSA-N. The full InChI is InChI=1S/C38H66O7/c1-3-4-5-15-19-31-20-17-22-34(42-28-41-31)35-25-26-37(45-35)36-24-23-33(44-36)32(39)21-16-13-11-9-7-6-8-10-12-14-18-30-27-29(2)43-38(30)40/h27,29,31-37,39H,3-26,28H2,1-2H3/t29-,31-,32-,33-,34-,35+,36-,37-/m0/s1.

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

(2S)-4-[(13S)-13-[(2S,5S)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one has a molecular weight of 634.94 g/mol, XLogP of 8.88, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(13S)-13-[(2S,5S)-5-[(2S,5R)-5-[(4S,8S)-8-hexyl-1,3-dioxocan-4-yl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 23242721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).