[5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate

C32H60O12 — CID 56671412

About [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate

[5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate (PubChem CID 56671412) has the molecular formula C32H60O12 and a molecular weight of 636.82 g/mol. Its IUPAC name is [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate
• PubChem CID: 56671412
• Molecular Formula: C32H60O12
• Molecular Weight: 636.82 g/mol
• Exact Mass: 636.41
• IUPAC Name: [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OCC(C)C)OC(CO)C(O)C1OCC(C)C
• InChI: InChI=1S/C32H60O12/c1-6-7-8-9-10-11-12-13-14-15-25(36)42-29-28(39-18-21(2)3)26(37)23(16-33)41-31(29)44-32(20-35)30(40-19-22(4)5)27(38)24(17-34)43-32/h21-24,26-31,33-35,37-38H,6-20H2,1-5H3
• InChIKey: LDHCLCWQACPBNN-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 173.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate (CID 56671412) is [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate.

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

The canonical SMILES for [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OCC(C)C)OC(CO)C(O)C1OCC(C)C.

What is the InChIKey of [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate?

The InChIKey is LDHCLCWQACPBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O12/c1-6-7-8-9-10-11-12-13-14-15-25(36)42-29-28(39-18-21(2)3)26(37)23(16-33)41-31(29)44-32(20-35)30(40-19-22(4)5)27(38)24(17-34)43-32/h21-24,26-31,33-35,37-38H,6-20H2,1-5H3.

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

[5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate has a molecular weight of 636.82 g/mol, XLogP of 2.44, 22 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate is sourced from PubChem (CID 56671412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).