(3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol

C21H24O2 — CID 58862336

IUPAC(3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol
SMILESCc1ccc([C@H]2Oc3ccc(O)cc3[C@@H]3[C@H]2CCC3(C)C)cc1
InChIInChI=1S/C21H24O2/c1-13-4-6-14(7-5-13)20-16-10-11-21(2,3)19(16)17-12-15(22)8-9-18(17)23-20/h4-9,12,16,19-20,22H,10-11H2,1-3H3/t16-,19+,20-/m1/s1
InChIKeyBBCSOXSAXXENIN-LSTHTHJFSA-N
MW308.42 g/mol
LogP5.35
Rot. Bonds1

About (3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol

(3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol (PubChem CID 58862336) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is (3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol.

Molecular Properties

Compound Name(3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol
PubChem CID58862336
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name(3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol
SMILESCc1ccc([C@H]2Oc3ccc(O)cc3[C@@H]3[C@H]2CCC3(C)C)cc1
InChIInChI=1S/C21H24O2/c1-13-4-6-14(7-5-13)20-16-10-11-21(2,3)19(16)17-12-15(22)8-9-18(17)23-20/h4-9,12,16,19-20,22H,10-11H2,1-3H3/t16-,19+,20-/m1/s1
InChIKeyBBCSOXSAXXENIN-LSTHTHJFSA-N
XLogP5.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol?
The IUPAC name of (3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol (CID 58862336) is (3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol.
What is the SMILES notation for (3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol?
The canonical SMILES for (3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol is Cc1ccc([C@H]2Oc3ccc(O)cc3[C@@H]3[C@H]2CCC3(C)C)cc1.
What is the InChIKey of (3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol?
The InChIKey is BBCSOXSAXXENIN-LSTHTHJFSA-N. The full InChI is InChI=1S/C21H24O2/c1-13-4-6-14(7-5-13)20-16-10-11-21(2,3)19(16)17-12-15(22)8-9-18(17)23-20/h4-9,12,16,19-20,22H,10-11H2,1-3H3/t16-,19+,20-/m1/s1.
What are the key properties of (3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol?
(3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol has a molecular weight of 308.42 g/mol, XLogP of 5.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-1,1-dimethyl-4-(4-methylphenyl)-3,3a,4,9b-tetrahydro-2H-cyclopenta[c]chromen-8-ol is sourced from PubChem (CID 58862336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).