(2S)-4-[12-[(4S,6R)-6-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxan-4-yl]dodecyl]-2-methyl-2H-furan-5-one

C38H68O6 — CID 10555861

About (2S)-4-[12-[(4S,6R)-6-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxan-4-yl]dodecyl]-2-methyl-2H-furan-5-one

(2S)-4-[12-[(4S,6R)-6-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxan-4-yl]dodecyl]-2-methyl-2H-furan-5-one (PubChem CID 10555861) has the molecular formula C38H68O6 and a molecular weight of 620.96 g/mol. Its IUPAC name is (2S)-4-[12-[(4S,6R)-6-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxan-4-yl]dodecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[12-[(4S,6R)-6-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxan-4-yl]dodecyl]-2-methyl-2H-furan-5-one
• PubChem CID: 10555861
• Molecular Formula: C38H68O6
• Molecular Weight: 620.96 g/mol
• Exact Mass: 620.50
• IUPAC Name: (2S)-4-[12-[(4S,6R)-6-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxan-4-yl]dodecyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2C[C@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OCO2)O1
• InChI: InChI=1S/C38H68O6/c1-3-4-5-6-7-8-13-16-19-22-25-34(39)35-26-27-36(44-35)37-29-33(41-30-42-37)24-21-18-15-12-10-9-11-14-17-20-23-32-28-31(2)43-38(32)40/h28,31,33-37,39H,3-27,29-30H2,1-2H3/t31-,33-,34-,35+,36+,37+/m0/s1
• InChIKey: PPQKUMVPSXAADD-KIVUWSIZSA-N
• XLogP: 9.89
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.96
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[12-[(4S,6R)-6-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxan-4-yl]dodecyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[12-[(4S,6R)-6-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxan-4-yl]dodecyl]-2-methyl-2H-furan-5-one (CID 10555861) is (2S)-4-[12-[(4S,6R)-6-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxan-4-yl]dodecyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2S)-4-[12-[(4S,6R)-6-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxan-4-yl]dodecyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2S)-4-[12-[(4S,6R)-6-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxan-4-yl]dodecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2C[C@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OCO2)O1.

What is the InChIKey of (2S)-4-[12-[(4S,6R)-6-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxan-4-yl]dodecyl]-2-methyl-2H-furan-5-one?

The InChIKey is PPQKUMVPSXAADD-KIVUWSIZSA-N. The full InChI is InChI=1S/C38H68O6/c1-3-4-5-6-7-8-13-16-19-22-25-34(39)35-26-27-36(44-35)37-29-33(41-30-42-37)24-21-18-15-12-10-9-11-14-17-20-23-32-28-31(2)43-38(32)40/h28,31,33-37,39H,3-27,29-30H2,1-2H3/t31-,33-,34-,35+,36+,37+/m0/s1.

What are the key properties of (2S)-4-[12-[(4S,6R)-6-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxan-4-yl]dodecyl]-2-methyl-2H-furan-5-one?

(2S)-4-[12-[(4S,6R)-6-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxan-4-yl]dodecyl]-2-methyl-2H-furan-5-one has a molecular weight of 620.96 g/mol, XLogP of 9.89, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[12-[(4S,6R)-6-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-1,3-dioxan-4-yl]dodecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 10555861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).