[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate

C28H32O12 — CID 163077181

About [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate (PubChem CID 163077181) has the molecular formula C28H32O12 and a molecular weight of 560.55 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate
• PubChem CID: 163077181
• Molecular Formula: C28H32O12
• Molecular Weight: 560.55 g/mol
• Exact Mass: 560.19
• IUPAC Name: [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c4c(c(=O)oc3c2)CCCCC4)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C28H32O12/c1-14(29)34-13-23-24(35-15(2)30)25(36-16(3)31)26(37-17(4)32)28(40-23)38-18-10-11-20-19-8-6-5-7-9-21(19)27(33)39-22(20)12-18/h10-12,23-26,28H,5-9,13H2,1-4H3/t23-,24+,25-,26+,28-/m0/s1
• InChIKey: GZYJQIYKODJQNJ-KVFWAJHPSA-N
• XLogP: 2.52
• 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	560.55
LogP ≤ 5	2.52
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate (CID 163077181) is [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](Oc2ccc3c4c(c(=O)oc3c2)CCCCC4)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate?

The InChIKey is GZYJQIYKODJQNJ-KVFWAJHPSA-N. The full InChI is InChI=1S/C28H32O12/c1-14(29)34-13-23-24(35-15(2)30)25(36-16(3)31)26(37-17(4)32)28(40-23)38-18-10-11-20-19-8-6-5-7-9-21(19)27(33)39-22(20)12-18/h10-12,23-26,28H,5-9,13H2,1-4H3/t23-,24+,25-,26+,28-/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate?

[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate has a molecular weight of 560.55 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 163077181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).