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

C32H32O14 — CID 124710945

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

[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 124710945) 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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 124710945
• 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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCCO5)coc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C32H32O14/c1-16(33)40-15-27-29(42-17(2)34)30(43-18(3)35)31(44-19(4)36)32(46-27)45-21-7-8-22-25(13-21)41-14-23(28(22)37)20-6-9-24-26(12-20)39-11-5-10-38-24/h6-9,12-14,27,29-32H,5,10-11,15H2,1-4H3/t27-,29-,30-,31+,32-/m0/s1
• InChIKey: BLRBRAOBLXHYAY-PIGSMKKWSA-N
• XLogP: 3.08
• 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	3.08
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 124710945) is [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCCO5)coc3c2)[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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is BLRBRAOBLXHYAY-PIGSMKKWSA-N. The full InChI is InChI=1S/C32H32O14/c1-16(33)40-15-27-29(42-17(2)34)30(43-18(3)35)31(44-19(4)36)32(46-27)45-21-7-8-22-25(13-21)41-14-23(28(22)37)20-6-9-24-26(12-20)39-11-5-10-38-24/h6-9,12-14,27,29-32H,5,10-11,15H2,1-4H3/t27-,29-,30-,31+,32-/m0/s1.

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

[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 640.59 g/mol, XLogP of 3.08, 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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 124710945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).