[(2S)-2-[(2S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate

C36H66O13 — CID 170838256

About [(2S)-2-[(2S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate

[(2S)-2-[(2S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate (PubChem CID 170838256) has the molecular formula C36H66O13 and a molecular weight of 706.91 g/mol. Its IUPAC name is [(2S)-2-[(2S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(2S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate
• PubChem CID: 170838256
• Molecular Formula: C36H66O13
• Molecular Weight: 706.91 g/mol
• Exact Mass: 706.45
• IUPAC Name: [(2S)-2-[(2S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OC1C(O)C(O)C(CO)O[C@@]1(OC(=O)CCCCCCCCCCC)[C@@]1(CO)OC(CO)C(O)C1O
• InChI: InChI=1S/C36H66O13/c1-3-5-7-9-11-13-15-17-19-21-28(40)46-34-32(44)30(42)26(23-37)48-36(34,35(25-39)33(45)31(43)27(24-38)47-35)49-29(41)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-34,37-39,42-45H,3-25H2,1-2H3/t26?,27?,30?,31?,32?,33?,34?,35-,36-/m0/s1
• InChIKey: BMHNFXNMWLKAIM-JGTSAKMTSA-N
• XLogP: 2.94
• TPSA: 212.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.91
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate?

The IUPAC name of [(2S)-2-[(2S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate (CID 170838256) is [(2S)-2-[(2S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate.

What is the SMILES notation for [(2S)-2-[(2S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate?

The canonical SMILES for [(2S)-2-[(2S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1C(O)C(O)C(CO)O[C@@]1(OC(=O)CCCCCCCCCCC)[C@@]1(CO)OC(CO)C(O)C1O.

What is the InChIKey of [(2S)-2-[(2S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate?

The InChIKey is BMHNFXNMWLKAIM-JGTSAKMTSA-N. The full InChI is InChI=1S/C36H66O13/c1-3-5-7-9-11-13-15-17-19-21-28(40)46-34-32(44)30(42)26(23-37)48-36(34,35(25-39)33(45)31(43)27(24-38)47-35)49-29(41)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-34,37-39,42-45H,3-25H2,1-2H3/t26?,27?,30?,31?,32?,33?,34?,35-,36-/m0/s1.

What are the key properties of [(2S)-2-[(2S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate?

[(2S)-2-[(2S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate has a molecular weight of 706.91 g/mol, XLogP of 2.94, 26 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate is sourced from PubChem (CID 170838256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).