(2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

C22H26O3 — CID 11198539

IUPAC(2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
SMILESCC(C)(C)[C@@H]1C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1
InChIInChI=1S/C22H26O3/c1-22(2,3)14-10-17-18-12-16(24)8-9-20(18)25-21(19(17)11-14)13-4-6-15(23)7-5-13/h4-9,12,14,17,19,21,23-24H,10-11H2,1-3H3/t14-,17-,19-,21-/m0/s1
InChIKeyKNIRLKAYMHSBET-VJARNRFFSA-N
MW338.45 g/mol
LogP5.39
Rot. Bonds1

About (2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

(2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (PubChem CID 11198539) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol.

Molecular Properties

Compound Name(2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
PubChem CID11198539
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
SMILESCC(C)(C)[C@@H]1C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1
InChIInChI=1S/C22H26O3/c1-22(2,3)14-10-17-18-12-16(24)8-9-20(18)25-21(19(17)11-14)13-4-6-15(23)7-5-13/h4-9,12,14,17,19,21,23-24H,10-11H2,1-3H3/t14-,17-,19-,21-/m0/s1
InChIKeyKNIRLKAYMHSBET-VJARNRFFSA-N
XLogP5.39
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3aR,4S,9bS)-4-(4-hydroxyphenyl)-2-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 11473557
(2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol
CID 11185602
(6S,6aR,9S,10aS)-6-(4-hydroxyphenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol
CID 11483722
2-ethyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 11438311
(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
2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 72756627
4-(4-hydroxyphenyl)-3-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 142244951
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
(3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol
CID 58862336
4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol
CID 23648462
(3aR,4S,9bS)-4-(2,4-dimethylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
CID 58862267

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The IUPAC name of (2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (CID 11198539) is (2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol.
What is the SMILES notation for (2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The canonical SMILES for (2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol is CC(C)(C)[C@@H]1C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1.
What is the InChIKey of (2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The InChIKey is KNIRLKAYMHSBET-VJARNRFFSA-N. The full InChI is InChI=1S/C22H26O3/c1-22(2,3)14-10-17-18-12-16(24)8-9-20(18)25-21(19(17)11-14)13-4-6-15(23)7-5-13/h4-9,12,14,17,19,21,23-24H,10-11H2,1-3H3/t14-,17-,19-,21-/m0/s1.
What are the key properties of (2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
(2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol has a molecular weight of 338.45 g/mol, XLogP of 5.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,4R,9bR)-2-tert-butyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol is sourced from PubChem (CID 11198539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).