[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-prop-2-enoxyoxan-2-yl]methyl acetate

C37H42O11 — CID 10556322

About [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-prop-2-enoxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-prop-2-enoxyoxan-2-yl]methyl acetate (PubChem CID 10556322) has the molecular formula C37H42O11 and a molecular weight of 662.73 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-prop-2-enoxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-prop-2-enoxyoxan-2-yl]methyl acetate
• PubChem CID: 10556322
• Molecular Formula: C37H42O11
• Molecular Weight: 662.73 g/mol
• Exact Mass: 662.27
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-prop-2-enoxyoxan-2-yl]methyl acetate
• SMILES: C=CCO[C@@H]1[C@@H](OC(C)=O)[C@H](OCCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)O[C@H](COC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C37H42O11/c1-5-19-41-35-34(46-26(3)39)33(24-43-25(2)38)48-37(36(35)47-27(4)40)42-20-18-28-16-17-31(44-22-29-12-8-6-9-13-29)32(21-28)45-23-30-14-10-7-11-15-30/h5-17,21,33-37H,1,18-20,22-24H2,2-4H3/t33-,34-,35+,36-,37-/m1/s1
• InChIKey: VXJKRUDEBQPELS-KHKVHWIZSA-N
• XLogP: 5.13
• TPSA: 125.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.73
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-prop-2-enoxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-prop-2-enoxyoxan-2-yl]methyl acetate (CID 10556322) is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-prop-2-enoxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-prop-2-enoxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-prop-2-enoxyoxan-2-yl]methyl acetate is C=CCO[C@@H]1[C@@H](OC(C)=O)[C@H](OCCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)O[C@H](COC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-prop-2-enoxyoxan-2-yl]methyl acetate?

The InChIKey is VXJKRUDEBQPELS-KHKVHWIZSA-N. The full InChI is InChI=1S/C37H42O11/c1-5-19-41-35-34(46-26(3)39)33(24-43-25(2)38)48-37(36(35)47-27(4)40)42-20-18-28-16-17-31(44-22-29-12-8-6-9-13-29)32(21-28)45-23-30-14-10-7-11-15-30/h5-17,21,33-37H,1,18-20,22-24H2,2-4H3/t33-,34-,35+,36-,37-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-prop-2-enoxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-prop-2-enoxyoxan-2-yl]methyl acetate has a molecular weight of 662.73 g/mol, XLogP of 5.13, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-prop-2-enoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10556322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).