[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,5,6-pentaoxo-1,4a,7,8,9,9a-hexahydrobenzo[7]annulene-8-carboxylate

C27H22O12 — CID 123408155

IUPAC[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,5,6-pentaoxo-1,4a,7,8,9,9a-hexahydrobenzo[7]annulene-8-carboxylate
SMILESO=C1CC2CC(C(=O)O[C@@H]3Cc4c(O)cc(O)cc4O[C@@H]3c3ccc(O)c(O)c3)CC(=O)C(=O)C2C(=O)C1=O
InChIInChI=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/h1-2,4,7-8,11-12,21-22,26,28-31H,3,5-6,9H2/t11?,12?,21-,22?,26-/m1/s1
InChIKeyRXBGFDLSUOYBFQ-KASOKKQKSA-N
MW538.46 g/mol
LogP0.99
Rot. Bonds3

About [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,5,6-pentaoxo-1,4a,7,8,9,9a-hexahydrobenzo[7]annulene-8-carboxylate

[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,5,6-pentaoxo-1,4a,7,8,9,9a-hexahydrobenzo[7]annulene-8-carboxylate (PubChem CID 123408155) 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] 2,3,4,5,6-pentaoxo-1,4a,7,8,9,9a-hexahydrobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Name[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,5,6-pentaoxo-1,4a,7,8,9,9a-hexahydrobenzo[7]annulene-8-carboxylate
PubChem CID123408155
Molecular FormulaC27H22O12
Molecular Weight538.46 g/mol
Exact Mass538.11
IUPAC Name[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,5,6-pentaoxo-1,4a,7,8,9,9a-hexahydrobenzo[7]annulene-8-carboxylate
SMILESO=C1CC2CC(C(=O)O[C@@H]3Cc4c(O)cc(O)cc4O[C@@H]3c3ccc(O)c(O)c3)CC(=O)C(=O)C2C(=O)C1=O
InChIInChI=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/h1-2,4,7-8,11-12,21-22,26,28-31H,3,5-6,9H2/t11?,12?,21-,22?,26-/m1/s1
InChIKeyRXBGFDLSUOYBFQ-KASOKKQKSA-N
XLogP0.99
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.46
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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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] 2,3,4,5,6-pentaoxo-1,4a,7,8,9,9a-hexahydrobenzo[7]annulene-8-carboxylate?
The IUPAC name of [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,5,6-pentaoxo-1,4a,7,8,9,9a-hexahydrobenzo[7]annulene-8-carboxylate (CID 123408155) is [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,5,6-pentaoxo-1,4a,7,8,9,9a-hexahydrobenzo[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] 2,3,4,5,6-pentaoxo-1,4a,7,8,9,9a-hexahydrobenzo[7]annulene-8-carboxylate?
The canonical SMILES for [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,5,6-pentaoxo-1,4a,7,8,9,9a-hexahydrobenzo[7]annulene-8-carboxylate is O=C1CC2CC(C(=O)O[C@@H]3Cc4c(O)cc(O)cc4O[C@@H]3c3ccc(O)c(O)c3)CC(=O)C(=O)C2C(=O)C1=O.
What is the InChIKey of [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,5,6-pentaoxo-1,4a,7,8,9,9a-hexahydrobenzo[7]annulene-8-carboxylate?
The InChIKey is RXBGFDLSUOYBFQ-KASOKKQKSA-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/h1-2,4,7-8,11-12,21-22,26,28-31H,3,5-6,9H2/t11?,12?,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] 2,3,4,5,6-pentaoxo-1,4a,7,8,9,9a-hexahydrobenzo[7]annulene-8-carboxylate?
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 2,3,4,5,6-pentaoxo-1,4a,7,8,9,9a-hexahydrobenzo[7]annulene-8-carboxylate has a molecular weight of 538.46 g/mol, XLogP of 0.99, 3 rotatable bonds, 4 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] 2,3,4,5,6-pentaoxo-1,4a,7,8,9,9a-hexahydrobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 123408155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).