(2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one

C35H64O7 — CID 154497046

About (2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one

(2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one (PubChem CID 154497046) has the molecular formula C35H64O7 and a molecular weight of 596.89 g/mol. Its IUPAC name is (2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
• PubChem CID: 154497046
• Molecular Formula: C35H64O7
• Molecular Weight: 596.89 g/mol
• Exact Mass: 596.47
• IUPAC Name: (2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
• SMILES: CCCCC[C@@H](O)[C@@H](O)CCCCCC[C@H](O)[C@H]1CC[C@H](CCCCCCCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1
• InChI: InChI=1S/C35H64O7/c1-3-4-13-20-31(37)32(38)21-16-11-12-17-22-33(39)34-24-23-30(42-34)19-15-10-8-6-5-7-9-14-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29-,30-,31+,32-,33-,34+/m0/s1
• InChIKey: HHCQNIINSIODRY-PIFBZMHFSA-N
• XLogP: 7.06
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.89
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	4
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-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one (CID 154497046) is (2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one is CCCCC[C@@H](O)[C@@H](O)CCCCCC[C@H](O)[C@H]1CC[C@H](CCCCCCCCCC[C@H](O)CC2=C[C@H](C)OC2=O)O1.

What is the InChIKey of (2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one?

The InChIKey is HHCQNIINSIODRY-PIFBZMHFSA-N. The full InChI is InChI=1S/C35H64O7/c1-3-4-13-20-31(37)32(38)21-16-11-12-17-22-33(39)34-24-23-30(42-34)19-15-10-8-6-5-7-9-14-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29-,30-,31+,32-,33-,34+/m0/s1.

What are the key properties of (2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one?

(2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one has a molecular weight of 596.89 g/mol, XLogP of 7.06, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1S,8S,9R)-1,8,9-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 154497046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).