(4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol

C28H22O6 — CID 155549180

IUPAC(4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol
SMILESOc1ccc([C@@H]2c3cc(O)cc(O)c3[C@H]3[C@H](c4ccc(O)cc4)c4cc(O)cc(O)c4[C@@H]23)cc1
InChIInChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-19-9-17(31)11-21(33)25(19)28-24(14-3-7-16(30)8-4-14)20-10-18(32)12-22(34)26(20)27(23)28/h1-12,23-24,27-34H/t23-,24-,27-,28-/m1/s1
InChIKeyFNDQTDQVYBBBQY-NFFAYCCRSA-N
MW454.48 g/mol
LogP5.08
Rot. Bonds2

About (4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol

(4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol (PubChem CID 155549180) has the molecular formula C28H22O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is (4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol.

Molecular Properties

Compound Name(4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol
PubChem CID155549180
Molecular FormulaC28H22O6
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name(4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol
SMILESOc1ccc([C@@H]2c3cc(O)cc(O)c3[C@H]3[C@H](c4ccc(O)cc4)c4cc(O)cc(O)c4[C@@H]23)cc1
InChIInChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-19-9-17(31)11-21(33)25(19)28-24(14-3-7-16(30)8-4-14)20-10-18(32)12-22(34)26(20)27(23)28/h1-12,23-24,27-34H/t23-,24-,27-,28-/m1/s1
InChIKeyFNDQTDQVYBBBQY-NFFAYCCRSA-N
XLogP5.08
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.48
LogP ≤ 55.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol?
The IUPAC name of (4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol (CID 155549180) is (4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol.
What is the SMILES notation for (4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol?
The canonical SMILES for (4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol is Oc1ccc([C@@H]2c3cc(O)cc(O)c3[C@H]3[C@H](c4ccc(O)cc4)c4cc(O)cc(O)c4[C@@H]23)cc1.
What is the InChIKey of (4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol?
The InChIKey is FNDQTDQVYBBBQY-NFFAYCCRSA-N. The full InChI is InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-19-9-17(31)11-21(33)25(19)28-24(14-3-7-16(30)8-4-14)20-10-18(32)12-22(34)26(20)27(23)28/h1-12,23-24,27-34H/t23-,24-,27-,28-/m1/s1.
What are the key properties of (4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol?
(4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol has a molecular weight of 454.48 g/mol, XLogP of 5.08, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol is sourced from PubChem (CID 155549180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).