(1R,2R,4S)-3,3,7,7-tetramethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptan-2-ol

C15H26O — CID 134878999

IUPAC(1R,2R,4S)-3,3,7,7-tetramethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptan-2-ol
SMILESC=C(C)C[C@@]1(O)[C@@H]2CC[C@@H](C2(C)C)C1(C)C
InChIInChI=1S/C15H26O/c1-10(2)9-15(16)12-8-7-11(13(12,3)4)14(15,5)6/h11-12,16H,1,7-9H2,2-6H3/t11-,12+,15+/m0/s1
InChIKeyKRRGIXOFMCBKKQ-YWPYICTPSA-N
MW222.37 g/mol
LogP3.78
Rot. Bonds2

About (1R,2R,4S)-3,3,7,7-tetramethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptan-2-ol

(1R,2R,4S)-3,3,7,7-tetramethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 134878999) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is (1R,2R,4S)-3,3,7,7-tetramethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,4S)-3,3,7,7-tetramethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptan-2-ol
PubChem CID134878999
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name(1R,2R,4S)-3,3,7,7-tetramethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptan-2-ol
SMILESC=C(C)C[C@@]1(O)[C@@H]2CC[C@@H](C2(C)C)C1(C)C
InChIInChI=1S/C15H26O/c1-10(2)9-15(16)12-8-7-11(13(12,3)4)14(15,5)6/h11-12,16H,1,7-9H2,2-6H3/t11-,12+,15+/m0/s1
InChIKeyKRRGIXOFMCBKKQ-YWPYICTPSA-N
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 53.78
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 (1R,2R,4S)-3,3,7,7-tetramethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,4S)-3,3,7,7-tetramethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptan-2-ol (CID 134878999) is (1R,2R,4S)-3,3,7,7-tetramethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,4S)-3,3,7,7-tetramethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,4S)-3,3,7,7-tetramethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptan-2-ol is C=C(C)C[C@@]1(O)[C@@H]2CC[C@@H](C2(C)C)C1(C)C.
What is the InChIKey of (1R,2R,4S)-3,3,7,7-tetramethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is KRRGIXOFMCBKKQ-YWPYICTPSA-N. The full InChI is InChI=1S/C15H26O/c1-10(2)9-15(16)12-8-7-11(13(12,3)4)14(15,5)6/h11-12,16H,1,7-9H2,2-6H3/t11-,12+,15+/m0/s1.
What are the key properties of (1R,2R,4S)-3,3,7,7-tetramethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptan-2-ol?
(1R,2R,4S)-3,3,7,7-tetramethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 222.37 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-3,3,7,7-tetramethyl-2-(2-methylprop-2-enyl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 134878999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).