[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)oxan-2-yl]methyl acetate

C48H55NO15 — CID 10557614

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)oxan-2-yl]methyl acetate (PubChem CID 10557614) has the molecular formula C48H55NO15 and a molecular weight of 885.96 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)oxan-2-yl]methyl acetate
• PubChem CID: 10557614
• Molecular Formula: C48H55NO15
• Molecular Weight: 885.96 g/mol
• Exact Mass: 885.36
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)oxan-2-yl]methyl acetate
• SMILES: C=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)C(C)=C(C)C1=O
• InChI: InChI=1S/C48H55NO15/c1-7-23-56-48-44(64-47-39(49-45(53)29(2)30(3)46(49)54)42(61-33(6)52)41(60-32(5)51)38(62-47)28-57-31(4)50)43(59-26-36-21-15-10-16-22-36)40(58-25-35-19-13-9-14-20-35)37(63-48)27-55-24-34-17-11-8-12-18-34/h7-22,37-44,47-48H,1,23-28H2,2-6H3/t37-,38-,39-,40-,41-,42-,43+,44+,47+,48+/m1/s1
• InChIKey: LLPPJMOMNIVSPH-DMSZIELVSA-N
• XLogP: 4.91
• TPSA: 180.89 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.96
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)oxan-2-yl]methyl acetate (CID 10557614) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)oxan-2-yl]methyl acetate is C=CCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N1C(=O)C(C)=C(C)C1=O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)oxan-2-yl]methyl acetate?

The InChIKey is LLPPJMOMNIVSPH-DMSZIELVSA-N. The full InChI is InChI=1S/C48H55NO15/c1-7-23-56-48-44(64-47-39(49-45(53)29(2)30(3)46(49)54)42(61-33(6)52)41(60-32(5)51)38(62-47)28-57-31(4)50)43(59-26-36-21-15-10-16-22-36)40(58-25-35-19-13-9-14-20-35)37(63-48)27-55-24-34-17-11-8-12-18-34/h7-22,37-44,47-48H,1,23-28H2,2-6H3/t37-,38-,39-,40-,41-,42-,43+,44+,47+,48+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 885.96 g/mol, XLogP of 4.91, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10557614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).