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

C31H30O14 — CID 98760082

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

[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 98760082) has the molecular formula C31H30O14 and a molecular weight of 626.57 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 98760082
• Molecular Formula: C31H30O14
• Molecular Weight: 626.57 g/mol
• Exact Mass: 626.16
• IUPAC Name: [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc3c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C31H30O14/c1-15(32)39-14-26-28(41-16(2)33)29(42-17(3)34)30(43-18(4)35)31(45-26)44-20-6-7-21-24(12-20)40-13-22(27(21)36)19-5-8-23-25(11-19)38-10-9-37-23/h5-8,11-13,26,28-31H,9-10,14H2,1-4H3/t26-,28+,29+,30+,31-/m0/s1
• InChIKey: MJRFCSQUAHKKFK-OOGIEMCRSA-N
• XLogP: 2.69
• TPSA: 172.33 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.57
LogP ≤ 5	2.69
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,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 98760082) is [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc3c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is MJRFCSQUAHKKFK-OOGIEMCRSA-N. The full InChI is InChI=1S/C31H30O14/c1-15(32)39-14-26-28(41-16(2)33)29(42-17(3)34)30(43-18(4)35)31(45-26)44-20-6-7-21-24(12-20)40-13-22(27(21)36)19-5-8-23-25(11-19)38-10-9-37-23/h5-8,11-13,26,28-31H,9-10,14H2,1-4H3/t26-,28+,29+,30+,31-/m0/s1.

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

[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 626.57 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 98760082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).