(2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one

C20H23ClO — CID 122205368

IUPAC(2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one
SMILESCC1(C)CCC[C@@]2(C)C1=C[C@H]1C(=O)[C@H](c3ccccc3Cl)[C@H]12
InChIInChI=1S/C20H23ClO/c1-19(2)9-6-10-20(3)15(19)11-13-17(20)16(18(13)22)12-7-4-5-8-14(12)21/h4-5,7-8,11,13,16-17H,6,9-10H2,1-3H3/t13-,16-,17+,20+/m1/s1
InChIKeyNCRHUPLMLPIJQM-JPUXWFAOSA-N
MW314.86 g/mol
LogP5.40
Rot. Bonds1

About (2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one

(2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one (PubChem CID 122205368) has the molecular formula C20H23ClO and a molecular weight of 314.86 g/mol. Its IUPAC name is (2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one.

Molecular Properties

Compound Name(2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one
PubChem CID122205368
Molecular FormulaC20H23ClO
Molecular Weight314.86 g/mol
Exact Mass314.14
IUPAC Name(2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one
SMILESCC1(C)CCC[C@@]2(C)C1=C[C@H]1C(=O)[C@H](c3ccccc3Cl)[C@H]12
InChIInChI=1S/C20H23ClO/c1-19(2)9-6-10-20(3)15(19)11-13-17(20)16(18(13)22)12-7-4-5-8-14(12)21/h4-5,7-8,11,13,16-17H,6,9-10H2,1-3H3/t13-,16-,17+,20+/m1/s1
InChIKeyNCRHUPLMLPIJQM-JPUXWFAOSA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.86
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one?
The IUPAC name of (2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one (CID 122205368) is (2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one.
What is the SMILES notation for (2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one?
The canonical SMILES for (2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one is CC1(C)CCC[C@@]2(C)C1=C[C@H]1C(=O)[C@H](c3ccccc3Cl)[C@H]12.
What is the InChIKey of (2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one?
The InChIKey is NCRHUPLMLPIJQM-JPUXWFAOSA-N. The full InChI is InChI=1S/C20H23ClO/c1-19(2)9-6-10-20(3)15(19)11-13-17(20)16(18(13)22)12-7-4-5-8-14(12)21/h4-5,7-8,11,13,16-17H,6,9-10H2,1-3H3/t13-,16-,17+,20+/m1/s1.
What are the key properties of (2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one?
(2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one has a molecular weight of 314.86 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,2aS,2bR,7aR)-2-(2-chlorophenyl)-2b,6,6-trimethyl-2,2a,3,4,5,7a-hexahydrocyclobuta[a]inden-1-one is sourced from PubChem (CID 122205368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).