2-[[3,4-bis(phenylmethoxy)-5-undec-10-enyloxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol

C35H50O8 — CID 78094294

About 2-[[3,4-bis(phenylmethoxy)-5-undec-10-enyloxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol

2-[[3,4-bis(phenylmethoxy)-5-undec-10-enyloxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 78094294) has the molecular formula C35H50O8 and a molecular weight of 598.78 g/mol. Its IUPAC name is 2-[[3,4-bis(phenylmethoxy)-5-undec-10-enyloxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[[3,4-bis(phenylmethoxy)-5-undec-10-enyloxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 78094294
• Molecular Formula: C35H50O8
• Molecular Weight: 598.78 g/mol
• Exact Mass: 598.35
• IUPAC Name: 2-[[3,4-bis(phenylmethoxy)-5-undec-10-enyloxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: C=CCCCCCCCCCC1OC(COC2OC(CO)C(O)C2O)C(OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C35H50O8/c1-2-3-4-5-6-7-8-9-16-21-28-33(39-23-26-17-12-10-13-18-26)34(40-24-27-19-14-11-15-20-27)30(42-28)25-41-35-32(38)31(37)29(22-36)43-35/h2,10-15,17-20,28-38H,1,3-9,16,21-25H2
• InChIKey: GOCMOFNZJCARCO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 106.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.78
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
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 2-[[3,4-bis(phenylmethoxy)-5-undec-10-enyloxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of 2-[[3,4-bis(phenylmethoxy)-5-undec-10-enyloxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol (CID 78094294) is 2-[[3,4-bis(phenylmethoxy)-5-undec-10-enyloxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for 2-[[3,4-bis(phenylmethoxy)-5-undec-10-enyloxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for 2-[[3,4-bis(phenylmethoxy)-5-undec-10-enyloxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol is C=CCCCCCCCCCC1OC(COC2OC(CO)C(O)C2O)C(OCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of 2-[[3,4-bis(phenylmethoxy)-5-undec-10-enyloxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is GOCMOFNZJCARCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O8/c1-2-3-4-5-6-7-8-9-16-21-28-33(39-23-26-17-12-10-13-18-26)34(40-24-27-19-14-11-15-20-27)30(42-28)25-41-35-32(38)31(37)29(22-36)43-35/h2,10-15,17-20,28-38H,1,3-9,16,21-25H2.

What are the key properties of 2-[[3,4-bis(phenylmethoxy)-5-undec-10-enyloxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol?

2-[[3,4-bis(phenylmethoxy)-5-undec-10-enyloxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 598.78 g/mol, XLogP of 5.08, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,4-bis(phenylmethoxy)-5-undec-10-enyloxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 78094294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).