[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate

C39H42O7 — CID 23656418

About [(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate

[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate (PubChem CID 23656418) has the molecular formula C39H42O7 and a molecular weight of 622.76 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate
• PubChem CID: 23656418
• Molecular Formula: C39H42O7
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.29
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate
• SMILES: C=CC[C@]1(OC(C)=O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C39H42O7/c1-3-24-39(45-30(2)40)38(44-28-34-22-14-7-15-23-34)37(43-27-33-20-12-6-13-21-33)36(42-26-32-18-10-5-11-19-32)35(46-39)29-41-25-31-16-8-4-9-17-31/h3-23,35-38H,1,24-29H2,2H3/t35-,36-,37+,38-,39+/m1/s1
• InChIKey: ZXWLDDSRHCMMKK-QGVRFUEOSA-N
• XLogP: 7.19
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate (CID 23656418) is [(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate is C=CC[C@]1(OC(C)=O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate?

The InChIKey is ZXWLDDSRHCMMKK-QGVRFUEOSA-N. The full InChI is InChI=1S/C39H42O7/c1-3-24-39(45-30(2)40)38(44-28-34-22-14-7-15-23-34)37(43-27-33-20-12-6-13-21-33)36(42-26-32-18-10-5-11-19-32)35(46-39)29-41-25-31-16-8-4-9-17-31/h3-23,35-38H,1,24-29H2,2H3/t35-,36-,37+,38-,39+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate?

[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate has a molecular weight of 622.76 g/mol, XLogP of 7.19, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate is sourced from PubChem (CID 23656418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).