(2S)-2-methyl-2-[(1R,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]oxirane

C17H24O2 — CID 171358532

IUPAC(2S)-2-methyl-2-[(1R,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]oxirane
SMILESC[C@@H]1CC[C@@H]([C@@]2(C)CO2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C17H24O2/c1-13-8-9-15(17(2)12-19-17)16(10-13)18-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t13-,15-,16-,17-/m1/s1
InChIKeyBPXGRXLIZOXXNQ-MWQQHZPXSA-N
MW260.38 g/mol
LogP3.80
Rot. Bonds4

About (2S)-2-methyl-2-[(1R,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]oxirane

(2S)-2-methyl-2-[(1R,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]oxirane (PubChem CID 171358532) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (2S)-2-methyl-2-[(1R,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]oxirane.

Molecular Properties

Compound Name(2S)-2-methyl-2-[(1R,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]oxirane
PubChem CID171358532
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(2S)-2-methyl-2-[(1R,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]oxirane
SMILESC[C@@H]1CC[C@@H]([C@@]2(C)CO2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C17H24O2/c1-13-8-9-15(17(2)12-19-17)16(10-13)18-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t13-,15-,16-,17-/m1/s1
InChIKeyBPXGRXLIZOXXNQ-MWQQHZPXSA-N
XLogP3.80
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-phenylmethoxycyclohexane-1-carbonitrile
CID 43292101
(3aR,4R,6aS)-6a-methyl-4-phenylmethoxy-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan
CID 145031681
2-[(1S,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]propan-1-ol
CID 57170894
azane;[(1R)-2-methylcyclopropyl]oxymethylbenzene
CID 66809677
(1R,2R,3R,5S)-5-methyl-2,3-bis(phenylmethoxy)cyclohexan-1-ol
CID 59979356
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135
(2-methylcyclobutyl)oxymethylbenzene
CID 163589446
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
CID 71725331
[(1R,2S)-2-methylcyclohexyl]oxymethylbenzene
CID 168960565
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
[(1R,2R)-2-methoxycyclopropyl]oxymethylbenzene
CID 163224715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-[(1R,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]oxirane?
The IUPAC name of (2S)-2-methyl-2-[(1R,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]oxirane (CID 171358532) is (2S)-2-methyl-2-[(1R,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]oxirane.
What is the SMILES notation for (2S)-2-methyl-2-[(1R,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]oxirane?
The canonical SMILES for (2S)-2-methyl-2-[(1R,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]oxirane is C[C@@H]1CC[C@@H]([C@@]2(C)CO2)[C@H](OCc2ccccc2)C1.
What is the InChIKey of (2S)-2-methyl-2-[(1R,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]oxirane?
The InChIKey is BPXGRXLIZOXXNQ-MWQQHZPXSA-N. The full InChI is InChI=1S/C17H24O2/c1-13-8-9-15(17(2)12-19-17)16(10-13)18-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3/t13-,15-,16-,17-/m1/s1.
What are the key properties of (2S)-2-methyl-2-[(1R,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]oxirane?
(2S)-2-methyl-2-[(1R,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]oxirane has a molecular weight of 260.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-[(1R,2R,4R)-4-methyl-2-phenylmethoxycyclohexyl]oxirane is sourced from PubChem (CID 171358532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).