3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromene-2-carboxylic acid

C32H30O16 — CID 124903389

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromene-2-carboxylic acid

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromene-2-carboxylic acid (PubChem CID 124903389) has the molecular formula C32H30O16 and a molecular weight of 670.58 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromene-2-carboxylic acid
• PubChem CID: 124903389
• Molecular Formula: C32H30O16
• Molecular Weight: 670.58 g/mol
• Exact Mass: 670.15
• IUPAC Name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromene-2-carboxylic acid
• SMILES: CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C(=O)O)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C32H30O16/c1-14(33)42-13-24-27(43-15(2)34)29(44-16(3)35)30(45-17(4)36)32(48-24)46-19-6-7-20-22(12-19)47-28(31(38)39)25(26(20)37)18-5-8-21-23(11-18)41-10-9-40-21/h5-8,11-12,24,27,29-30,32H,9-10,13H2,1-4H3,(H,38,39)/t24-,27-,29+,30-,32-/m0/s1
• InChIKey: ZUKVGFWPSCEHIY-GQKUPJEMSA-N
• XLogP: 2.39
• TPSA: 209.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.58
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromene-2-carboxylic acid?

The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromene-2-carboxylic acid (CID 124903389) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromene-2-carboxylic acid.

What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromene-2-carboxylic acid?

The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromene-2-carboxylic acid is CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C(=O)O)oc3c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromene-2-carboxylic acid?

The InChIKey is ZUKVGFWPSCEHIY-GQKUPJEMSA-N. The full InChI is InChI=1S/C32H30O16/c1-14(33)42-13-24-27(43-15(2)34)29(44-16(3)35)30(45-17(4)36)32(48-24)46-19-6-7-20-22(12-19)47-28(31(38)39)25(26(20)37)18-5-8-21-23(11-18)41-10-9-40-21/h5-8,11-12,24,27,29-30,32H,9-10,13H2,1-4H3,(H,38,39)/t24-,27-,29+,30-,32-/m0/s1.

What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromene-2-carboxylic acid?

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromene-2-carboxylic acid has a molecular weight of 670.58 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromene-2-carboxylic acid is sourced from PubChem (CID 124903389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).