(3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

C36H36O6 — CID 158135168

IUPAC(3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
SMILESOc1ccc(C2Oc3ccc(O)cc3[C@@H]3CCC[C@H]23)cc1.Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCC[C@H]32)cc1
InChIInChI=1S/2C18H18O3/c2*19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h2*4-10,14-15,18-20H,1-3H2/t14-,15+,18?;14-,15+,18+/m10/s1
InChIKeyFTGKHHIDBZXLHI-NOADWQTKSA-N
MW564.68 g/mol
LogP8.23
Rot. Bonds2

About (3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

(3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (PubChem CID 158135168) has the molecular formula C36H36O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
PubChem CID158135168
Molecular FormulaC36H36O6
Molecular Weight564.68 g/mol
Exact Mass564.25
IUPAC Name(3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
SMILESOc1ccc(C2Oc3ccc(O)cc3[C@@H]3CCC[C@H]23)cc1.Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCC[C@H]32)cc1
InChIInChI=1S/2C18H18O3/c2*19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h2*4-10,14-15,18-20H,1-3H2/t14-,15+,18?;14-,15+,18+/m10/s1
InChIKeyFTGKHHIDBZXLHI-NOADWQTKSA-N
XLogP8.23
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 58.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol with MolForge

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Related Compounds

4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol
CID 23648462
4-[8-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol
CID 10125843
ethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 142244900
(6S,6aR,9S,10aS)-6-(4-hydroxyphenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol
CID 11483722
(3aR,4S,9bS)-8-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene
CID 58862275
(3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 58862267
(2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol
CID 11185602
(2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 11198539
4-(4-hydroxyphenyl)-3-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 142244951
(3aR,4S,9bS)-7-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 58862282
(2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 11473557
2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 72756627

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The IUPAC name of (3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (CID 158135168) is (3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol.
What is the SMILES notation for (3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The canonical SMILES for (3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol is Oc1ccc(C2Oc3ccc(O)cc3[C@@H]3CCC[C@H]23)cc1.Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCC[C@H]32)cc1.
What is the InChIKey of (3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The InChIKey is FTGKHHIDBZXLHI-NOADWQTKSA-N. The full InChI is InChI=1S/2C18H18O3/c2*19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h2*4-10,14-15,18-20H,1-3H2/t14-,15+,18?;14-,15+,18+/m10/s1.
What are the key properties of (3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
(3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol has a molecular weight of 564.68 g/mol, XLogP of 8.23, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol;(3aS,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol is sourced from PubChem (CID 158135168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).