[(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate

C35H32O15 — CID 7564629

About [(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate

[(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate (PubChem CID 7564629) has the molecular formula C35H32O15 and a molecular weight of 692.63 g/mol. Its IUPAC name is [(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate
• PubChem CID: 7564629
• Molecular Formula: C35H32O15
• Molecular Weight: 692.63 g/mol
• Exact Mass: 692.17
• IUPAC Name: [(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate
• SMILES: COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(OC(C)=O)cc(OC(C)=O)c5C(=O)[C@H]4OC(C)=O)ccc3O[C@@H]2COC(C)=O)ccc1OC(C)=O
• InChI: InChI=1S/C35H32O15/c1-16(36)43-15-30-33(21-7-9-24(45-18(3)38)26(11-21)42-6)49-27-12-22(8-10-25(27)48-30)34-35(47-20(5)40)32(41)31-28(46-19(4)39)13-23(44-17(2)37)14-29(31)50-34/h7-14,30,33-35H,15H2,1-6H3/t30-,33+,34-,35-/m1/s1
• InChIKey: WQNWIUDROMWSFM-RRGFRYOCSA-N
• XLogP: 4.16
• TPSA: 185.49 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.63
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate?

The IUPAC name of [(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate (CID 7564629) is [(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate is COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(OC(C)=O)cc(OC(C)=O)c5C(=O)[C@H]4OC(C)=O)ccc3O[C@@H]2COC(C)=O)ccc1OC(C)=O.

What is the InChIKey of [(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate?

The InChIKey is WQNWIUDROMWSFM-RRGFRYOCSA-N. The full InChI is InChI=1S/C35H32O15/c1-16(36)43-15-30-33(21-7-9-24(45-18(3)38)26(11-21)42-6)49-27-12-22(8-10-25(27)48-30)34-35(47-20(5)40)32(41)31-28(46-19(4)39)13-23(44-17(2)37)14-29(31)50-34/h7-14,30,33-35H,15H2,1-6H3/t30-,33+,34-,35-/m1/s1.

What are the key properties of [(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate?

[(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate has a molecular weight of 692.63 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate is sourced from PubChem (CID 7564629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).