[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate

C27H25ClO12 — CID 95796333

About [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate

[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 95796333) has the molecular formula C27H25ClO12 and a molecular weight of 576.94 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate
• PubChem CID: 95796333
• Molecular Formula: C27H25ClO12
• Molecular Weight: 576.94 g/mol
• Exact Mass: 576.10
• IUPAC Name: [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](Oc2cc3oc(=O)c4ccccc4c3cc2Cl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C27H25ClO12/c1-12(29)34-11-22-23(35-13(2)30)24(36-14(3)31)25(37-15(4)32)27(40-22)39-21-10-20-18(9-19(21)28)16-7-5-6-8-17(16)26(33)38-20/h5-10,22-25,27H,11H2,1-4H3/t22-,23-,24+,25-,27-/m0/s1
• InChIKey: XXRPMXPYXTZFAD-DKLFHUDLSA-N
• XLogP: 3.06
• TPSA: 153.87 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.94
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate (CID 95796333) is [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](Oc2cc3oc(=O)c4ccccc4c3cc2Cl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate?

The InChIKey is XXRPMXPYXTZFAD-DKLFHUDLSA-N. The full InChI is InChI=1S/C27H25ClO12/c1-12(29)34-11-22-23(35-13(2)30)24(36-14(3)31)25(37-15(4)32)27(40-22)39-21-10-20-18(9-19(21)28)16-7-5-6-8-17(16)26(33)38-20/h5-10,22-25,27H,11H2,1-4H3/t22-,23-,24+,25-,27-/m0/s1.

What are the key properties of [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate?

[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 576.94 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(2-chloro-6-oxobenzo[c]chromen-3-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 95796333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).