(1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol

C13H22O2 — CID 100962458

IUPAC(1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CC[C@](C)(C2)[C@@]1(O)C[C@@H]1CO1
InChIInChI=1S/C13H22O2/c1-11(2)9-4-5-12(3,6-9)13(11,14)7-10-8-15-10/h9-10,14H,4-8H2,1-3H3/t9-,10+,12+,13+/m0/s1
InChIKeyCUVFDXIDQXMIDN-XKAARJIMSA-N
MW210.32 g/mol
LogP2.35
Rot. Bonds2

About (1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol

(1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol (PubChem CID 100962458) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol
PubChem CID100962458
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CC[C@](C)(C2)[C@@]1(O)C[C@@H]1CO1
InChIInChI=1S/C13H22O2/c1-11(2)9-4-5-12(3,6-9)13(11,14)7-10-8-15-10/h9-10,14H,4-8H2,1-3H3/t9-,10+,12+,13+/m0/s1
InChIKeyCUVFDXIDQXMIDN-XKAARJIMSA-N
XLogP2.35
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,4R)-1,7,7-trimethyl-2-(oxiran-2-ylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 175436353
(1R,2R,4S)-2-[(2R)-2-hydroxypropyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 10878485
(1R,2S,4S)-2-[5-[(1R,2S,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-methylidenepentyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 102183355
1,3,3-trimethyl-2-(3,3,3-trifluoropropyl)bicyclo[2.2.1]heptan-2-ol
CID 115401258
(1R,2S,4S)-2-tert-butyl-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 101234251
1,3,3-trimethyl-2-(1,3-thiazol-5-ylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 112642072
2-[(5-chlorothiophen-2-yl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 113302823
2-[(4-fluoro-2-methylphenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 114346975
1,3,3-trimethyl-2-[(4-propan-2-ylphenyl)methyl]bicyclo[2.2.1]heptan-2-ol
CID 115401282
1,3,3-trimethyl-2-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[2.2.1]heptan-2-ol
CID 103006613
2-(3,5-dimethylcyclohexyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 115401241
1,3,3-trimethyl-2-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 113446853

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol (CID 100962458) is (1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol is CC1(C)[C@H]2CC[C@](C)(C2)[C@@]1(O)C[C@@H]1CO1.
What is the InChIKey of (1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is CUVFDXIDQXMIDN-XKAARJIMSA-N. The full InChI is InChI=1S/C13H22O2/c1-11(2)9-4-5-12(3,6-9)13(11,14)7-10-8-15-10/h9-10,14H,4-8H2,1-3H3/t9-,10+,12+,13+/m0/s1.
What are the key properties of (1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol?
(1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 210.32 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-1,3,3-trimethyl-2-[[(2R)-oxiran-2-yl]methyl]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 100962458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).