(3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol

C21H24O3 — CID 59504338

IUPAC(3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol
SMILESCOc1ccc(C2C(O)c3c(O)cccc3[C@@H]3CCC[C@H]23)cc1C
InChIInChI=1S/C21H24O3/c1-12-11-13(9-10-18(12)24-2)19-15-6-3-5-14(15)16-7-4-8-17(22)20(16)21(19)23/h4,7-11,14-15,19,21-23H,3,5-6H2,1-2H3/t14-,15+,19?,21?/m1/s1
InChIKeyVKGHPYFRCNCEEZ-SPSKMVEZSA-N
MW324.42 g/mol
LogP4.42
Rot. Bonds2

About (3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol

(3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol (PubChem CID 59504338) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol.

Molecular Properties

Compound Name(3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol
PubChem CID59504338
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name(3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol
SMILESCOc1ccc(C2C(O)c3c(O)cccc3[C@@H]3CCC[C@H]23)cc1C
InChIInChI=1S/C21H24O3/c1-12-11-13(9-10-18(12)24-2)19-15-6-3-5-14(15)16-7-4-8-17(22)20(16)21(19)23/h4,7-11,14-15,19,21-23H,3,5-6H2,1-2H3/t14-,15+,19?,21?/m1/s1
InChIKeyVKGHPYFRCNCEEZ-SPSKMVEZSA-N
XLogP4.42
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol?
The IUPAC name of (3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol (CID 59504338) is (3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol.
What is the SMILES notation for (3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol?
The canonical SMILES for (3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol is COc1ccc(C2C(O)c3c(O)cccc3[C@@H]3CCC[C@H]23)cc1C.
What is the InChIKey of (3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol?
The InChIKey is VKGHPYFRCNCEEZ-SPSKMVEZSA-N. The full InChI is InChI=1S/C21H24O3/c1-12-11-13(9-10-18(12)24-2)19-15-6-3-5-14(15)16-7-4-8-17(22)20(16)21(19)23/h4,7-11,14-15,19,21-23H,3,5-6H2,1-2H3/t14-,15+,19?,21?/m1/s1.
What are the key properties of (3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol?
(3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol has a molecular weight of 324.42 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-4-(4-methoxy-3-methylphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalene-5,6-diol is sourced from PubChem (CID 59504338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).