(5S,6S)-6-ethyl-6-[(4-methoxyphenyl)methoxy]-5-methylcyclohex-3-en-1-one

C17H22O3 — CID 71698025

IUPAC(5S,6S)-6-ethyl-6-[(4-methoxyphenyl)methoxy]-5-methylcyclohex-3-en-1-one
SMILESCC[C@@]1(OCc2ccc(OC)cc2)C(=O)CC=C[C@@H]1C
InChIInChI=1S/C17H22O3/c1-4-17(13(2)6-5-7-16(17)18)20-12-14-8-10-15(19-3)11-9-14/h5-6,8-11,13H,4,7,12H2,1-3H3/t13-,17-/m0/s1
InChIKeyYKUFVPZGAXNAPP-GUYCJALGSA-N
MW274.36 g/mol
LogP3.53
Rot. Bonds5

About (5S,6S)-6-ethyl-6-[(4-methoxyphenyl)methoxy]-5-methylcyclohex-3-en-1-one

(5S,6S)-6-ethyl-6-[(4-methoxyphenyl)methoxy]-5-methylcyclohex-3-en-1-one (PubChem CID 71698025) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (5S,6S)-6-ethyl-6-[(4-methoxyphenyl)methoxy]-5-methylcyclohex-3-en-1-one.

Molecular Properties

Compound Name(5S,6S)-6-ethyl-6-[(4-methoxyphenyl)methoxy]-5-methylcyclohex-3-en-1-one
PubChem CID71698025
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(5S,6S)-6-ethyl-6-[(4-methoxyphenyl)methoxy]-5-methylcyclohex-3-en-1-one
SMILESCC[C@@]1(OCc2ccc(OC)cc2)C(=O)CC=C[C@@H]1C
InChIInChI=1S/C17H22O3/c1-4-17(13(2)6-5-7-16(17)18)20-12-14-8-10-15(19-3)11-9-14/h5-6,8-11,13H,4,7,12H2,1-3H3/t13-,17-/m0/s1
InChIKeyYKUFVPZGAXNAPP-GUYCJALGSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-ethenyl-2-[(4-methoxyphenyl)methoxy]cyclopentan-1-one
CID 11615719
2-ethyl-3-[(4-methoxyphenyl)methoxy]-2-methylcyclobutan-1-one
CID 66367851
N-[(4-methoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594150
(2E,5Z,7R,8R)-8-hydroxy-7-[(4-methoxyphenyl)methoxy]-3-trimethylsilylcycloocta-2,5-dien-1-one
CID 11462133
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene
CID 66345113
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163
isocyanic acid;1-methoxy-4-(methoxymethyl)benzene
CID 88803383
3-[(4-methoxyphenyl)methoxy]cyclobutane-1-carbaldehyde
CID 118050407
(2R)-2-[(4-methoxyphenyl)methoxy]propanal
CID 11138009
1-methoxy-4-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 11206354
(1S,2S,4R,5R)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 44596491

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-ethyl-6-[(4-methoxyphenyl)methoxy]-5-methylcyclohex-3-en-1-one?
The IUPAC name of (5S,6S)-6-ethyl-6-[(4-methoxyphenyl)methoxy]-5-methylcyclohex-3-en-1-one (CID 71698025) is (5S,6S)-6-ethyl-6-[(4-methoxyphenyl)methoxy]-5-methylcyclohex-3-en-1-one.
What is the SMILES notation for (5S,6S)-6-ethyl-6-[(4-methoxyphenyl)methoxy]-5-methylcyclohex-3-en-1-one?
The canonical SMILES for (5S,6S)-6-ethyl-6-[(4-methoxyphenyl)methoxy]-5-methylcyclohex-3-en-1-one is CC[C@@]1(OCc2ccc(OC)cc2)C(=O)CC=C[C@@H]1C.
What is the InChIKey of (5S,6S)-6-ethyl-6-[(4-methoxyphenyl)methoxy]-5-methylcyclohex-3-en-1-one?
The InChIKey is YKUFVPZGAXNAPP-GUYCJALGSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-17(13(2)6-5-7-16(17)18)20-12-14-8-10-15(19-3)11-9-14/h5-6,8-11,13H,4,7,12H2,1-3H3/t13-,17-/m0/s1.
What are the key properties of (5S,6S)-6-ethyl-6-[(4-methoxyphenyl)methoxy]-5-methylcyclohex-3-en-1-one?
(5S,6S)-6-ethyl-6-[(4-methoxyphenyl)methoxy]-5-methylcyclohex-3-en-1-one has a molecular weight of 274.36 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-ethyl-6-[(4-methoxyphenyl)methoxy]-5-methylcyclohex-3-en-1-one is sourced from PubChem (CID 71698025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).