[(1R,3S,4R,6S)-1,2,3-tris(decanoyl)-2,3-di(decanoyloxy)-4,5,6-trihydroxycyclohexyl] decanoate

C66H120O12 — CID 18602000

About [(1R,3S,4R,6S)-1,2,3-tris(decanoyl)-2,3-di(decanoyloxy)-4,5,6-trihydroxycyclohexyl] decanoate

[(1R,3S,4R,6S)-1,2,3-tris(decanoyl)-2,3-di(decanoyloxy)-4,5,6-trihydroxycyclohexyl] decanoate (PubChem CID 18602000) has the molecular formula C66H120O12 and a molecular weight of 1105.67 g/mol. Its IUPAC name is [(1R,3S,4R,6S)-1,2,3-tris(decanoyl)-2,3-di(decanoyloxy)-4,5,6-trihydroxycyclohexyl] decanoate.

Molecular Properties

• Compound Name: [(1R,3S,4R,6S)-1,2,3-tris(decanoyl)-2,3-di(decanoyloxy)-4,5,6-trihydroxycyclohexyl] decanoate
• PubChem CID: 18602000
• Molecular Formula: C66H120O12
• Molecular Weight: 1105.67 g/mol
• Exact Mass: 1104.88
• IUPAC Name: [(1R,3S,4R,6S)-1,2,3-tris(decanoyl)-2,3-di(decanoyloxy)-4,5,6-trihydroxycyclohexyl] decanoate
• SMILES: CCCCCCCCCC(=O)OC1(C(=O)CCCCCCCCC)[C@@](OC(=O)CCCCCCCCC)(C(=O)CCCCCCCCC)[C@@H](O)C(O)[C@@H](O)[C@@]1(OC(=O)CCCCCCCCC)C(=O)CCCCCCCCC
• InChI: InChI=1S/C66H120O12/c1-7-13-19-25-31-37-43-49-55(67)64(76-58(70)52-46-40-34-28-22-16-10-4)62(74)61(73)63(75)65(56(68)50-44-38-32-26-20-14-8-2,77-59(71)53-47-41-35-29-23-17-11-5)66(64,57(69)51-45-39-33-27-21-15-9-3)78-60(72)54-48-42-36-30-24-18-12-6/h61-63,73-75H,7-54H2,1-6H3/t61?,62-,63+,64+,65-,66?
• InChIKey: OFBFKTKKOHHVKR-MZRCQUBISA-N
• XLogP: 16.48
• TPSA: 190.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 54
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.67
LogP ≤ 5	16.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,6S)-1,2,3-tris(decanoyl)-2,3-di(decanoyloxy)-4,5,6-trihydroxycyclohexyl] decanoate?

The IUPAC name of [(1R,3S,4R,6S)-1,2,3-tris(decanoyl)-2,3-di(decanoyloxy)-4,5,6-trihydroxycyclohexyl] decanoate (CID 18602000) is [(1R,3S,4R,6S)-1,2,3-tris(decanoyl)-2,3-di(decanoyloxy)-4,5,6-trihydroxycyclohexyl] decanoate.

What is the SMILES notation for [(1R,3S,4R,6S)-1,2,3-tris(decanoyl)-2,3-di(decanoyloxy)-4,5,6-trihydroxycyclohexyl] decanoate?

The canonical SMILES for [(1R,3S,4R,6S)-1,2,3-tris(decanoyl)-2,3-di(decanoyloxy)-4,5,6-trihydroxycyclohexyl] decanoate is CCCCCCCCCC(=O)OC1(C(=O)CCCCCCCCC)[C@@](OC(=O)CCCCCCCCC)(C(=O)CCCCCCCCC)[C@@H](O)C(O)[C@@H](O)[C@@]1(OC(=O)CCCCCCCCC)C(=O)CCCCCCCCC.

What is the InChIKey of [(1R,3S,4R,6S)-1,2,3-tris(decanoyl)-2,3-di(decanoyloxy)-4,5,6-trihydroxycyclohexyl] decanoate?

The InChIKey is OFBFKTKKOHHVKR-MZRCQUBISA-N. The full InChI is InChI=1S/C66H120O12/c1-7-13-19-25-31-37-43-49-55(67)64(76-58(70)52-46-40-34-28-22-16-10-4)62(74)61(73)63(75)65(56(68)50-44-38-32-26-20-14-8-2,77-59(71)53-47-41-35-29-23-17-11-5)66(64,57(69)51-45-39-33-27-21-15-9-3)78-60(72)54-48-42-36-30-24-18-12-6/h61-63,73-75H,7-54H2,1-6H3/t61?,62-,63+,64+,65-,66?.

What are the key properties of [(1R,3S,4R,6S)-1,2,3-tris(decanoyl)-2,3-di(decanoyloxy)-4,5,6-trihydroxycyclohexyl] decanoate?

[(1R,3S,4R,6S)-1,2,3-tris(decanoyl)-2,3-di(decanoyloxy)-4,5,6-trihydroxycyclohexyl] decanoate has a molecular weight of 1105.67 g/mol, XLogP of 16.48, 54 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,4R,6S)-1,2,3-tris(decanoyl)-2,3-di(decanoyloxy)-4,5,6-trihydroxycyclohexyl] decanoate is sourced from PubChem (CID 18602000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).