[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

C32H32O14 — CID 124712031

About [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 124712031) has the molecular formula C32H32O14 and a molecular weight of 640.59 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 124712031
• Molecular Formula: C32H32O14
• Molecular Weight: 640.59 g/mol
• Exact Mass: 640.18
• IUPAC Name: [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C32H32O14/c1-15-27(20-6-9-23-25(12-20)39-11-10-38-23)28(37)22-8-7-21(13-24(22)41-15)45-32-31(44-19(5)36)30(43-18(4)35)29(42-17(3)34)26(46-32)14-40-16(2)33/h6-9,12-13,26,29-32H,10-11,14H2,1-5H3/t26-,29-,30-,31+,32-/m0/s1
• InChIKey: VPFJKBXPAREIHK-CJZCYUFNSA-N
• XLogP: 3.00
• TPSA: 172.33 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.59
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 124712031) is [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is VPFJKBXPAREIHK-CJZCYUFNSA-N. The full InChI is InChI=1S/C32H32O14/c1-15-27(20-6-9-23-25(12-20)39-11-10-38-23)28(37)22-8-7-21(13-24(22)41-15)45-32-31(44-19(5)36)30(43-18(4)35)29(42-17(3)34)26(46-32)14-40-16(2)33/h6-9,12-13,26,29-32H,10-11,14H2,1-5H3/t26-,29-,30-,31+,32-/m0/s1.

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

[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 640.59 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 124712031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).