[(3S,5S)-6-(hydroxymethyl)-2-(8-methoxyoct-4-enoxy)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate

C34H48O8 — CID 91129463

About [(3S,5S)-6-(hydroxymethyl)-2-(8-methoxyoct-4-enoxy)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate

[(3S,5S)-6-(hydroxymethyl)-2-(8-methoxyoct-4-enoxy)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 91129463) has the molecular formula C34H48O8 and a molecular weight of 584.75 g/mol. Its IUPAC name is [(3S,5S)-6-(hydroxymethyl)-2-(8-methoxyoct-4-enoxy)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(3S,5S)-6-(hydroxymethyl)-2-(8-methoxyoct-4-enoxy)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 91129463
• Molecular Formula: C34H48O8
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.33
• IUPAC Name: [(3S,5S)-6-(hydroxymethyl)-2-(8-methoxyoct-4-enoxy)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate
• SMILES: COCCCC=CCCCOC1OC(CO)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OC(=O)C(C)(C)C
• InChI: InChI=1S/C34H48O8/c1-34(2,3)33(36)42-31-30(40-25-27-19-13-10-14-20-27)29(39-24-26-17-11-9-12-18-26)28(23-35)41-32(31)38-22-16-8-6-5-7-15-21-37-4/h5-6,9-14,17-20,28-32,35H,7-8,15-16,21-25H2,1-4H3/t28?,29-,30?,31-,32?/m0/s1
• InChIKey: GUUFCBQYWPSAKT-XXIFUGLNSA-N
• XLogP: 5.61
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-6-(hydroxymethyl)-2-(8-methoxyoct-4-enoxy)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(3S,5S)-6-(hydroxymethyl)-2-(8-methoxyoct-4-enoxy)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate (CID 91129463) is [(3S,5S)-6-(hydroxymethyl)-2-(8-methoxyoct-4-enoxy)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(3S,5S)-6-(hydroxymethyl)-2-(8-methoxyoct-4-enoxy)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(3S,5S)-6-(hydroxymethyl)-2-(8-methoxyoct-4-enoxy)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate is COCCCC=CCCCOC1OC(CO)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H]1OC(=O)C(C)(C)C.

What is the InChIKey of [(3S,5S)-6-(hydroxymethyl)-2-(8-methoxyoct-4-enoxy)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate?

The InChIKey is GUUFCBQYWPSAKT-XXIFUGLNSA-N. The full InChI is InChI=1S/C34H48O8/c1-34(2,3)33(36)42-31-30(40-25-27-19-13-10-14-20-27)29(39-24-26-17-11-9-12-18-26)28(23-35)41-32(31)38-22-16-8-6-5-7-15-21-37-4/h5-6,9-14,17-20,28-32,35H,7-8,15-16,21-25H2,1-4H3/t28?,29-,30?,31-,32?/m0/s1.

What are the key properties of [(3S,5S)-6-(hydroxymethyl)-2-(8-methoxyoct-4-enoxy)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate?

[(3S,5S)-6-(hydroxymethyl)-2-(8-methoxyoct-4-enoxy)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 584.75 g/mol, XLogP of 5.61, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-6-(hydroxymethyl)-2-(8-methoxyoct-4-enoxy)-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 91129463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).