(4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol

C29H24O7 — CID 59502054

IUPAC(4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol
SMILESCc1ccc([C@@H]2c3c(O)cc(O)cc3[C@H]3[C@H](c4ccc(O)c(O)c4)c4c(O)cc(O)cc4[C@@H]23)cc1O
InChIInChI=1S/C29H24O7/c1-12-2-3-13(6-20(12)33)24-26-17(8-15(30)10-22(26)35)29-25(14-4-5-19(32)21(34)7-14)27-18(28(24)29)9-16(31)11-23(27)36/h2-11,24-25,28-36H,1H3/t24-,25-,28+,29+/m1/s1
InChIKeyUNAZDUQNSKRHAG-RZCBTRPQSA-N
MW484.50 g/mol
LogP5.09
Rot. Bonds2

About (4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol

(4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol (PubChem CID 59502054) has the molecular formula C29H24O7 and a molecular weight of 484.50 g/mol. Its IUPAC name is (4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol.

Molecular Properties

Compound Name(4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol
PubChem CID59502054
Molecular FormulaC29H24O7
Molecular Weight484.50 g/mol
Exact Mass484.15
IUPAC Name(4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol
SMILESCc1ccc([C@@H]2c3c(O)cc(O)cc3[C@H]3[C@H](c4ccc(O)c(O)c4)c4c(O)cc(O)cc4[C@@H]23)cc1O
InChIInChI=1S/C29H24O7/c1-12-2-3-13(6-20(12)33)24-26-17(8-15(30)10-22(26)35)29-25(14-4-5-19(32)21(34)7-14)27-18(28(24)29)9-16(31)11-23(27)36/h2-11,24-25,28-36H,1H3/t24-,25-,28+,29+/m1/s1
InChIKeyUNAZDUQNSKRHAG-RZCBTRPQSA-N
XLogP5.09
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500484.50
LogP ≤ 55.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol?
The IUPAC name of (4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol (CID 59502054) is (4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol.
What is the SMILES notation for (4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol?
The canonical SMILES for (4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol is Cc1ccc([C@@H]2c3c(O)cc(O)cc3[C@H]3[C@H](c4ccc(O)c(O)c4)c4c(O)cc(O)cc4[C@@H]23)cc1O.
What is the InChIKey of (4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol?
The InChIKey is UNAZDUQNSKRHAG-RZCBTRPQSA-N. The full InChI is InChI=1S/C29H24O7/c1-12-2-3-13(6-20(12)33)24-26-17(8-15(30)10-22(26)35)29-25(14-4-5-19(32)21(34)7-14)27-18(28(24)29)9-16(31)11-23(27)36/h2-11,24-25,28-36H,1H3/t24-,25-,28+,29+/m1/s1.
What are the key properties of (4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol?
(4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol has a molecular weight of 484.50 g/mol, XLogP of 5.09, 2 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,5R,9bR,10R)-10-(3,4-dihydroxyphenyl)-5-(3-hydroxy-4-methylphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol is sourced from PubChem (CID 59502054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).