trans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one

C17H22O2 — CID 10658885

IUPACtrans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one
SMILESC/C=C\[C@@]1(C)C(=O)CCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C17H22O2/c1-3-12-17(2)15(18)10-7-11-16(17)19-13-14-8-5-4-6-9-14/h3-6,8-9,12,16H,7,10-11,13H2,1-2H3/b12-3-/t16-,17-/m0/s1
InChIKeyZKURPDPUAQYMMS-QGJMONSZSA-N
MW258.36 g/mol
LogP3.91
Rot. Bonds4

About trans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one

trans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one (PubChem CID 10658885) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is trans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one
PubChem CID10658885
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Nametrans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one
SMILESC/C=C\[C@@]1(C)C(=O)CCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C17H22O2/c1-3-12-17(2)15(18)10-7-11-16(17)19-13-14-8-5-4-6-9-14/h3-6,8-9,12,16H,7,10-11,13H2,1-2H3/b12-3-/t16-,17-/m0/s1
InChIKeyZKURPDPUAQYMMS-QGJMONSZSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 97041960
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(4S)-4-phenylmethoxycycloheptan-1-one
CID 124560825
[(1R,2R)-2-methyl-2-phenylcyclopropyl]oxymethylbenzene
CID 100970284
benzyl 2-(2-hydroxy-1-methyl-6-oxocyclohexyl)acetate
CID 101009907
(2,2,6,6-tetramethylcyclohexyl)oxymethylbenzene
CID 121352123
(1S)-3-ethenyl-1-[(S)-hydroxy-[(5S,6S)-6-methyl-5-phenylmethoxy-6-[(E)-prop-1-enyl]cyclohexen-1-yl]methyl]-2,2,4-trimethylcyclohex-3-en-1-ol
CID 101025325
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
2-bromo-7-phenylmethoxyspiro[2.4]heptane
CID 165043739
(1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
CID 11265435
(4R)-3,3-dimethyl-4-phenylmethoxyoxolane
CID 68901005

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one?
The IUPAC name of trans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one (CID 10658885) is trans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one.
What is the SMILES notation for trans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one?
The canonical SMILES for trans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one is C/C=C\[C@@]1(C)C(=O)CCC[C@@H]1OCc1ccccc1.
What is the InChIKey of trans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one?
The InChIKey is ZKURPDPUAQYMMS-QGJMONSZSA-N. The full InChI is InChI=1S/C17H22O2/c1-3-12-17(2)15(18)10-7-11-16(17)19-13-14-8-5-4-6-9-14/h3-6,8-9,12,16H,7,10-11,13H2,1-2H3/b12-3-/t16-,17-/m0/s1.
What are the key properties of trans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one?
trans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one has a molecular weight of 258.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one is sourced from PubChem (CID 10658885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).