acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate

C27H30O16 — CID 90660706

About acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate

acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 90660706) has the molecular formula C27H30O16 and a molecular weight of 610.52 g/mol. Its IUPAC name is acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 90660706
• Molecular Formula: C27H30O16
• Molecular Weight: 610.52 g/mol
• Exact Mass: 610.15
• IUPAC Name: acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)O.CC(=O)OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H26O14.C2H4O2/c1-11(26)32-10-20-22(34-13(3)28)23(35-14(4)29)24(36-15(5)30)25(39-20)38-18-8-16-6-7-21(31)37-17(16)9-19(18)33-12(2)27;1-2(3)4/h6-9,20,22-25H,10H2,1-5H3;1H3,(H,3,4)/t20-,22-,23+,24-,25-;/m1./s1
• InChIKey: LEWXDONVPBNJBR-JLPKSSMLSA-N
• XLogP: 1.27
• TPSA: 217.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.52
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate (CID 90660706) is acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate is CC(=O)O.CC(=O)OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate?

The InChIKey is LEWXDONVPBNJBR-JLPKSSMLSA-N. The full InChI is InChI=1S/C25H26O14.C2H4O2/c1-11(26)32-10-20-22(34-13(3)28)23(35-14(4)29)24(36-15(5)30)25(39-20)38-18-8-16-6-7-21(31)37-17(16)9-19(18)33-12(2)27;1-2(3)4/h6-9,20,22-25H,10H2,1-5H3;1H3,(H,3,4)/t20-,22-,23+,24-,25-;/m1./s1.

What are the key properties of acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate?

acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 610.52 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(7-acetyloxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 90660706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).