1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol

C16H22O2 — CID 12012987

IUPAC1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol
SMILESC[C@H]1O[C@@]1(c1ccccc1)C1(O)CCCCCC1
InChIInChI=1S/C16H22O2/c1-13-16(18-13,14-9-5-4-6-10-14)15(17)11-7-2-3-8-12-15/h4-6,9-10,13,17H,2-3,7-8,11-12H2,1H3/t13-,16+/m1/s1
InChIKeyXTPKQFDOSSFVOA-CJNGLKHVSA-N
MW246.35 g/mol
LogP3.39
Rot. Bonds2

About 1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol

1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol (PubChem CID 12012987) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol
PubChem CID12012987
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol
SMILESC[C@H]1O[C@@]1(c1ccccc1)C1(O)CCCCCC1
InChIInChI=1S/C16H22O2/c1-13-16(18-13,14-9-5-4-6-10-14)15(17)11-7-2-3-8-12-15/h4-6,9-10,13,17H,2-3,7-8,11-12H2,1H3/t13-,16+/m1/s1
InChIKeyXTPKQFDOSSFVOA-CJNGLKHVSA-N
XLogP3.39
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.39
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

1-[(2R,3R)-2-phenyl-3-pyridin-2-yloxiran-2-yl]cyclohexan-1-ol
CID 101468005
1-[(2R)-3,3-dimethyl-2-phenyloxiran-2-yl]cyclohexan-1-ol
CID 134894646
ethane;1-phenylcyclohexan-1-ol
CID 144640846
copper;1-phenylcyclohexan-1-ol
CID 174727157
trans-(1R,2R)-1,2-diphenylcyclohexane-1,2-diol
CID 15915235
ethane;methanol;(1-phenylcyclohexyl)benzene
CID 91580542
(2S,3S,3aS,5S,6S,6aS)-3,6-dimethyl-2,3a,5,6a-tetraphenyl-3,6-dihydrofuro[3,2-b]furan-2,5-diol
CID 15650117
cis-(1R,2R)-2-methyl-1-phenylcyclopentan-1-ol
CID 12611391
1,1-diphenylcyclotetradecane
CID 175822005
trans-(1R,2R)-1-methyl-2-phenylcyclohexane-1,2-diol
CID 101349551
(4aR,8aR)-8a-phenyl-1,2,3,4,5,6,7,8-octahydroquinolin-4a-ol
CID 125492837
3,3-diphenyl-1,4-dioxaspiro[4.4]nonan-2-ol
CID 67848776

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol?
The IUPAC name of 1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol (CID 12012987) is 1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol?
The canonical SMILES for 1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol is C[C@H]1O[C@@]1(c1ccccc1)C1(O)CCCCCC1.
What is the InChIKey of 1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol?
The InChIKey is XTPKQFDOSSFVOA-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H22O2/c1-13-16(18-13,14-9-5-4-6-10-14)15(17)11-7-2-3-8-12-15/h4-6,9-10,13,17H,2-3,7-8,11-12H2,1H3/t13-,16+/m1/s1.
What are the key properties of 1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol?
1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol has a molecular weight of 246.35 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol is sourced from PubChem (CID 12012987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).