[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate

C52H54O14 — CID 102327471

About [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 102327471) has the molecular formula C52H54O14 and a molecular weight of 902.99 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 102327471
• Molecular Formula: C52H54O14
• Molecular Weight: 902.99 g/mol
• Exact Mass: 902.35
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: C=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC)[C@@H]2OC(=O)c2ccccc2)[C@H](OC)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C52H54O14/c1-4-30-59-51-46(60-32-36-22-12-6-13-23-36)44(56-2)43(40(62-51)33-58-31-35-20-10-5-11-21-35)66-52-47(65-50(55)39-28-18-9-19-29-39)45(57-3)42(64-49(54)38-26-16-8-17-27-38)41(63-52)34-61-48(53)37-24-14-7-15-25-37/h4-29,40-47,51-52H,1,30-34H2,2-3H3/t40-,41-,42-,43-,44+,45+,46+,47+,51+,52-/m1/s1
• InChIKey: AXGACSBZKKXDNL-WCXIVUAMSA-N
• XLogP: 7.16
• TPSA: 152.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.99
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate (CID 102327471) is [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate is C=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC)[C@@H]2OC(=O)c2ccccc2)[C@H](OC)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is AXGACSBZKKXDNL-WCXIVUAMSA-N. The full InChI is InChI=1S/C52H54O14/c1-4-30-59-51-46(60-32-36-22-12-6-13-23-36)44(56-2)43(40(62-51)33-58-31-35-20-10-5-11-21-35)66-52-47(65-50(55)39-28-18-9-19-29-39)45(57-3)42(64-49(54)38-26-16-8-17-27-38)41(63-52)34-61-48(53)37-24-14-7-15-25-37/h4-29,40-47,51-52H,1,30-34H2,2-3H3/t40-,41-,42-,43-,44+,45+,46+,47+,51+,52-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 902.99 g/mol, XLogP of 7.16, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-methoxy-6-[(2R,3R,4S,5S,6S)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 102327471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).