[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

C35H34O18 — CID 99649202

About [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 99649202) has the molecular formula C35H34O18 and a molecular weight of 742.64 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 99649202
• Molecular Formula: C35H34O18
• Molecular Weight: 742.64 g/mol
• Exact Mass: 742.17
• IUPAC Name: [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(=O)c(-c4ccc(OC(C)=O)c(OC(C)=O)c4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C35H34O18/c1-15(36)44-14-29-32(49-19(5)40)33(50-20(6)41)34(51-21(7)42)35(53-29)52-23-11-27-30(28(12-23)48-18(4)39)31(43)24(13-45-27)22-8-9-25(46-16(2)37)26(10-22)47-17(3)38/h8-13,29,32-35H,14H2,1-7H3/t29-,32-,33+,34+,35-/m1/s1
• InChIKey: WSMQBJMPWPNLTJ-IZGLVMMXSA-N
• XLogP: 2.70
• TPSA: 232.77 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.64
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 99649202) is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(=O)c(-c4ccc(OC(C)=O)c(OC(C)=O)c4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is WSMQBJMPWPNLTJ-IZGLVMMXSA-N. The full InChI is InChI=1S/C35H34O18/c1-15(36)44-14-29-32(49-19(5)40)33(50-20(6)41)34(51-21(7)42)35(53-29)52-23-11-27-30(28(12-23)48-18(4)39)31(43)24(13-45-27)22-8-9-25(46-16(2)37)26(10-22)47-17(3)38/h8-13,29,32-35H,14H2,1-7H3/t29-,32-,33+,34+,35-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 742.64 g/mol, XLogP of 2.70, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-3-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 99649202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).