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

C29H27ClO13 — CID 98468167

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

[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-chlorophenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 98468167) has the molecular formula C29H27ClO13 and a molecular weight of 618.98 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-chlorophenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-chlorophenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 98468167
• Molecular Formula: C29H27ClO13
• Molecular Weight: 618.98 g/mol
• Exact Mass: 618.11
• IUPAC Name: [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-chlorophenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C29H27ClO13/c1-13(31)37-12-23-26(39-14(2)32)27(40-15(3)33)28(41-16(4)34)29(43-23)42-19-9-21(35)24-22(10-19)38-11-20(25(24)36)17-5-7-18(30)8-6-17/h5-11,23,26-29,35H,12H2,1-4H3/t23-,26+,27-,28-,29+/m0/s1
• InChIKey: RXIOQRJGJTYZPF-FECQQHJKSA-N
• XLogP: 3.28
• TPSA: 174.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.98
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-chlorophenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 98468167) is [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-chlorophenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-chlorophenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is RXIOQRJGJTYZPF-FECQQHJKSA-N. The full InChI is InChI=1S/C29H27ClO13/c1-13(31)37-12-23-26(39-14(2)32)27(40-15(3)33)28(41-16(4)34)29(43-23)42-19-9-21(35)24-22(10-19)38-11-20(25(24)36)17-5-7-18(30)8-6-17/h5-11,23,26-29,35H,12H2,1-4H3/t23-,26+,27-,28-,29+/m0/s1.

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

[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-chlorophenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 618.98 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-chlorophenyl)-5-hydroxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 98468167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).