(1S,2S,4R)-2-[(4R,5S)-5-ethyl-4-methylcyclopenten-1-yl]-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-ol

C18H28O — CID 10355262

IUPAC(1S,2S,4R)-2-[(4R,5S)-5-ethyl-4-methylcyclopenten-1-yl]-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-ol
SMILESCC[C@@H]1C([C@]2(O)[C@@H]3C=C[C@@H](CC3)C2(C)C)=CC[C@H]1C
InChIInChI=1S/C18H28O/c1-5-15-12(2)6-11-16(15)18(19)14-9-7-13(8-10-14)17(18,3)4/h7,9,11-15,19H,5-6,8,10H2,1-4H3/t12-,13+,14-,15+,18-/m1/s1
InChIKeyKIGSOVNCHPWROQ-FQRJBHLQSA-N
MW260.42 g/mol
LogP4.33
Rot. Bonds2

About (1S,2S,4R)-2-[(4R,5S)-5-ethyl-4-methylcyclopenten-1-yl]-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-ol

(1S,2S,4R)-2-[(4R,5S)-5-ethyl-4-methylcyclopenten-1-yl]-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-ol (PubChem CID 10355262) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is (1S,2S,4R)-2-[(4R,5S)-5-ethyl-4-methylcyclopenten-1-yl]-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-ol.

Molecular Properties

Compound Name(1S,2S,4R)-2-[(4R,5S)-5-ethyl-4-methylcyclopenten-1-yl]-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-ol
PubChem CID10355262
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name(1S,2S,4R)-2-[(4R,5S)-5-ethyl-4-methylcyclopenten-1-yl]-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-ol
SMILESCC[C@@H]1C([C@]2(O)[C@@H]3C=C[C@@H](CC3)C2(C)C)=CC[C@H]1C
InChIInChI=1S/C18H28O/c1-5-15-12(2)6-11-16(15)18(19)14-9-7-13(8-10-14)17(18,3)4/h7,9,11-15,19H,5-6,8,10H2,1-4H3/t12-,13+,14-,15+,18-/m1/s1
InChIKeyKIGSOVNCHPWROQ-FQRJBHLQSA-N
XLogP4.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-[(4R,5S)-5-ethyl-4-methylcyclopenten-1-yl]-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-ol?
The IUPAC name of (1S,2S,4R)-2-[(4R,5S)-5-ethyl-4-methylcyclopenten-1-yl]-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-ol (CID 10355262) is (1S,2S,4R)-2-[(4R,5S)-5-ethyl-4-methylcyclopenten-1-yl]-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-ol.
What is the SMILES notation for (1S,2S,4R)-2-[(4R,5S)-5-ethyl-4-methylcyclopenten-1-yl]-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-ol?
The canonical SMILES for (1S,2S,4R)-2-[(4R,5S)-5-ethyl-4-methylcyclopenten-1-yl]-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-ol is CC[C@@H]1C([C@]2(O)[C@@H]3C=C[C@@H](CC3)C2(C)C)=CC[C@H]1C.
What is the InChIKey of (1S,2S,4R)-2-[(4R,5S)-5-ethyl-4-methylcyclopenten-1-yl]-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-ol?
The InChIKey is KIGSOVNCHPWROQ-FQRJBHLQSA-N. The full InChI is InChI=1S/C18H28O/c1-5-15-12(2)6-11-16(15)18(19)14-9-7-13(8-10-14)17(18,3)4/h7,9,11-15,19H,5-6,8,10H2,1-4H3/t12-,13+,14-,15+,18-/m1/s1.
What are the key properties of (1S,2S,4R)-2-[(4R,5S)-5-ethyl-4-methylcyclopenten-1-yl]-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-ol?
(1S,2S,4R)-2-[(4R,5S)-5-ethyl-4-methylcyclopenten-1-yl]-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-ol has a molecular weight of 260.42 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-[(4R,5S)-5-ethyl-4-methylcyclopenten-1-yl]-3,3-dimethylbicyclo[2.2.2]oct-5-en-2-ol is sourced from PubChem (CID 10355262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).