[(3R,4S,6S)-6-[(2S,4S,5R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl 2-decyldodecanoate

C62H118O7 — CID 58422935

About [(3R,4S,6S)-6-[(2S,4S,5R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl 2-decyldodecanoate

[(3R,4S,6S)-6-[(2S,4S,5R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl 2-decyldodecanoate (PubChem CID 58422935) has the molecular formula C62H118O7 and a molecular weight of 975.62 g/mol. Its IUPAC name is [(3R,4S,6S)-6-[(2S,4S,5R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl 2-decyldodecanoate.

Molecular Properties

• Compound Name: [(3R,4S,6S)-6-[(2S,4S,5R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl 2-decyldodecanoate
• PubChem CID: 58422935
• Molecular Formula: C62H118O7
• Molecular Weight: 975.62 g/mol
• Exact Mass: 974.89
• IUPAC Name: [(3R,4S,6S)-6-[(2S,4S,5R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl 2-decyldodecanoate
• SMILES: CCCCCCCCCCC(CCCCCCCCCC)C(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)C(CCCCCCCCCC)CCCCCCCCCC)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C62H118O7/c1-11-15-19-23-27-31-35-39-43-55(44-40-36-32-28-24-20-16-12-2)59(63)65-47-57-51(7)49(5)53(9)61(67-57)69-62-54(10)50(6)52(8)58(68-62)48-66-60(64)56(45-41-37-33-29-25-21-17-13-3)46-42-38-34-30-26-22-18-14-4/h49-58,61-62H,11-48H2,1-10H3/t49-,50-,51+,52+,53?,54?,57?,58?,61-,62-/m0/s1
• InChIKey: AVZJIILQHFGGLU-AQMYWIDMSA-N
• XLogP: 18.71
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.62
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	0
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 [(3R,4S,6S)-6-[(2S,4S,5R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl 2-decyldodecanoate?

The IUPAC name of [(3R,4S,6S)-6-[(2S,4S,5R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl 2-decyldodecanoate (CID 58422935) is [(3R,4S,6S)-6-[(2S,4S,5R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl 2-decyldodecanoate.

What is the SMILES notation for [(3R,4S,6S)-6-[(2S,4S,5R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl 2-decyldodecanoate?

The canonical SMILES for [(3R,4S,6S)-6-[(2S,4S,5R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl 2-decyldodecanoate is CCCCCCCCCCC(CCCCCCCCCC)C(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)C(CCCCCCCCCC)CCCCCCCCCC)[C@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C.

What is the InChIKey of [(3R,4S,6S)-6-[(2S,4S,5R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl 2-decyldodecanoate?

The InChIKey is AVZJIILQHFGGLU-AQMYWIDMSA-N. The full InChI is InChI=1S/C62H118O7/c1-11-15-19-23-27-31-35-39-43-55(44-40-36-32-28-24-20-16-12-2)59(63)65-47-57-51(7)49(5)53(9)61(67-57)69-62-54(10)50(6)52(8)58(68-62)48-66-60(64)56(45-41-37-33-29-25-21-17-13-3)46-42-38-34-30-26-22-18-14-4/h49-58,61-62H,11-48H2,1-10H3/t49-,50-,51+,52+,53?,54?,57?,58?,61-,62-/m0/s1.

What are the key properties of [(3R,4S,6S)-6-[(2S,4S,5R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl 2-decyldodecanoate?

[(3R,4S,6S)-6-[(2S,4S,5R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl 2-decyldodecanoate has a molecular weight of 975.62 g/mol, XLogP of 18.71, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6S)-6-[(2S,4S,5R)-6-(2-decyldodecanoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl 2-decyldodecanoate is sourced from PubChem (CID 58422935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).