4-[(2S)-1-[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-methylpentan-2-yl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

C25H38O3 — CID 167442737

IUPAC4-[(2S)-1-[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-methylpentan-2-yl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCC(C)C[C@@H](CC1=CCC2C[C@@H]1C2(C)C)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C25H38O3/c1-14(2)11-16(12-15-9-10-17-13-18(15)23(17,3)4)19-20(26)24(5,6)22(28)25(7,8)21(19)27/h9,14,16-18,26H,10-13H2,1-8H3/t16-,17?,18-/m0/s1
InChIKeyRATBIMAQZWTQOG-RGBJRUIASA-N
MW386.58 g/mol
LogP6.05
Rot. Bonds5

About 4-[(2S)-1-[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-methylpentan-2-yl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

4-[(2S)-1-[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-methylpentan-2-yl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (PubChem CID 167442737) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is 4-[(2S)-1-[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-methylpentan-2-yl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-[(2S)-1-[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-methylpentan-2-yl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
PubChem CID167442737
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name4-[(2S)-1-[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-methylpentan-2-yl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCC(C)C[C@@H](CC1=CCC2C[C@@H]1C2(C)C)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C25H38O3/c1-14(2)11-16(12-15-9-10-17-13-18(15)23(17,3)4)19-20(26)24(5,6)22(28)25(7,8)21(19)27/h9,14,16-18,26H,10-13H2,1-8H3/t16-,17?,18-/m0/s1
InChIKeyRATBIMAQZWTQOG-RGBJRUIASA-N
XLogP6.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-methylpentan-2-yl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-[(2S)-1-[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-methylpentan-2-yl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (CID 167442737) is 4-[(2S)-1-[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-methylpentan-2-yl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-[(2S)-1-[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-methylpentan-2-yl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-[(2S)-1-[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-methylpentan-2-yl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is CC(C)C[C@@H](CC1=CCC2C[C@@H]1C2(C)C)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 4-[(2S)-1-[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-methylpentan-2-yl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The InChIKey is RATBIMAQZWTQOG-RGBJRUIASA-N. The full InChI is InChI=1S/C25H38O3/c1-14(2)11-16(12-15-9-10-17-13-18(15)23(17,3)4)19-20(26)24(5,6)22(28)25(7,8)21(19)27/h9,14,16-18,26H,10-13H2,1-8H3/t16-,17?,18-/m0/s1.
What are the key properties of 4-[(2S)-1-[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-methylpentan-2-yl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
4-[(2S)-1-[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-methylpentan-2-yl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione has a molecular weight of 386.58 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[(1R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-4-methylpentan-2-yl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 167442737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).