[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,6-tetrahydroxy-5-oxo-4a,9a-dihydrobenzo[7]annulene-8-carboxylate

C27H22O12 — CID 66684696

About [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,6-tetrahydroxy-5-oxo-4a,9a-dihydrobenzo[7]annulene-8-carboxylate

[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,6-tetrahydroxy-5-oxo-4a,9a-dihydrobenzo[7]annulene-8-carboxylate (PubChem CID 66684696) has the molecular formula C27H22O12 and a molecular weight of 538.46 g/mol. Its IUPAC name is [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,6-tetrahydroxy-5-oxo-4a,9a-dihydrobenzo[7]annulene-8-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,6-tetrahydroxy-5-oxo-4a,9a-dihydrobenzo[7]annulene-8-carboxylate
• PubChem CID: 66684696
• Molecular Formula: C27H22O12
• Molecular Weight: 538.46 g/mol
• Exact Mass: 538.11
• IUPAC Name: [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,6-tetrahydroxy-5-oxo-4a,9a-dihydrobenzo[7]annulene-8-carboxylate
• SMILES: O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)C1=CC2C=C(O)C(O)=C(O)C2C(=O)C(O)=C1
• InChI: InChI=1S/C27H22O12/c28-13-7-16(30)14-9-21(26(38-20(14)8-13)10-1-2-15(29)17(31)4-10)39-27(37)12-3-11-5-19(33)24(35)25(36)22(11)23(34)18(32)6-12/h1-8,11,21-22,26,28-33,35-36H,9H2/t11?,21-,22?,26-/m1/s1
• InChIKey: HOTWNBBIHLBPQZ-VTTFLKHZSA-N
• XLogP: 3.06
• TPSA: 214.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	538.46
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,6-tetrahydroxy-5-oxo-4a,9a-dihydrobenzo[7]annulene-8-carboxylate?

The IUPAC name of [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,6-tetrahydroxy-5-oxo-4a,9a-dihydrobenzo[7]annulene-8-carboxylate (CID 66684696) is [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,6-tetrahydroxy-5-oxo-4a,9a-dihydrobenzo[7]annulene-8-carboxylate.

What is the SMILES notation for [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,6-tetrahydroxy-5-oxo-4a,9a-dihydrobenzo[7]annulene-8-carboxylate?

The canonical SMILES for [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,6-tetrahydroxy-5-oxo-4a,9a-dihydrobenzo[7]annulene-8-carboxylate is O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)C1=CC2C=C(O)C(O)=C(O)C2C(=O)C(O)=C1.

What is the InChIKey of [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,6-tetrahydroxy-5-oxo-4a,9a-dihydrobenzo[7]annulene-8-carboxylate?

The InChIKey is HOTWNBBIHLBPQZ-VTTFLKHZSA-N. The full InChI is InChI=1S/C27H22O12/c28-13-7-16(30)14-9-21(26(38-20(14)8-13)10-1-2-15(29)17(31)4-10)39-27(37)12-3-11-5-19(33)24(35)25(36)22(11)23(34)18(32)6-12/h1-8,11,21-22,26,28-33,35-36H,9H2/t11?,21-,22?,26-/m1/s1.

What are the key properties of [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,6-tetrahydroxy-5-oxo-4a,9a-dihydrobenzo[7]annulene-8-carboxylate?

[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,6-tetrahydroxy-5-oxo-4a,9a-dihydrobenzo[7]annulene-8-carboxylate has a molecular weight of 538.46 g/mol, XLogP of 3.06, 3 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,6-tetrahydroxy-5-oxo-4a,9a-dihydrobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 66684696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).