(2S,5Z,8S)-8-(4-methoxyphenyl)-2,6-dimethyl-3,4,7,8-tetrahydro-2H-oxocine

C16H22O2 — CID 134848928

IUPAC(2S,5Z,8S)-8-(4-methoxyphenyl)-2,6-dimethyl-3,4,7,8-tetrahydro-2H-oxocine
SMILESCOc1ccc([C@@H]2C/C(C)=C\CC[C@H](C)O2)cc1
InChIInChI=1S/C16H22O2/c1-12-5-4-6-13(2)18-16(11-12)14-7-9-15(17-3)10-8-14/h5,7-10,13,16H,4,6,11H2,1-3H3/b12-5-/t13-,16-/m0/s1
InChIKeyJKTMPZSSAKVIGK-JZADBWSGSA-N
MW246.35 g/mol
LogP4.27
Rot. Bonds2

About (2S,5Z,8S)-8-(4-methoxyphenyl)-2,6-dimethyl-3,4,7,8-tetrahydro-2H-oxocine

(2S,5Z,8S)-8-(4-methoxyphenyl)-2,6-dimethyl-3,4,7,8-tetrahydro-2H-oxocine (PubChem CID 134848928) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (2S,5Z,8S)-8-(4-methoxyphenyl)-2,6-dimethyl-3,4,7,8-tetrahydro-2H-oxocine.

Molecular Properties

Compound Name(2S,5Z,8S)-8-(4-methoxyphenyl)-2,6-dimethyl-3,4,7,8-tetrahydro-2H-oxocine
PubChem CID134848928
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(2S,5Z,8S)-8-(4-methoxyphenyl)-2,6-dimethyl-3,4,7,8-tetrahydro-2H-oxocine
SMILESCOc1ccc([C@@H]2C/C(C)=C\CC[C@H](C)O2)cc1
InChIInChI=1S/C16H22O2/c1-12-5-4-6-13(2)18-16(11-12)14-7-9-15(17-3)10-8-14/h5,7-10,13,16H,4,6,11H2,1-3H3/b12-5-/t13-,16-/m0/s1
InChIKeyJKTMPZSSAKVIGK-JZADBWSGSA-N
XLogP4.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,5Z,8S)-8-(4-methoxyphenyl)-2,6-dimethyl-3,4,7,8-tetrahydro-2H-oxocine with MolForge

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Related Compounds

(2S,5R)-2-(4-fluorophenyl)-5-(4-methoxyphenyl)oxolane
CID 11807821
(4R,6R)-2-(4-methoxyphenyl)-4,6-dimethyl-1,3-dioxane
CID 25233008
(2R,3R,6S)-6-(4-methoxyphenyl)-2-methyl-4-propan-2-ylideneoxan-3-ol
CID 134966085
4-(4-methoxyphenyl)sulfonyl-2-methyl-6-(4-methylphenyl)morpholine
CID 110369123
2-methoxy-6-(4-methoxyphenyl)oxane
CID 68556423
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
(2R,3aR,7aR)-2-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 10944319
1-[(1R)-2-iodocyclopent-2-en-1-yl]-4-methoxybenzene
CID 101343344
2,5-bis(4-methoxyphenyl)-3,4-dimethyloxolane
CID 14681590
(5S)-5-(4-methoxyphenyl)oxolan-2-one
CID 12862881
3-(4-methoxyphenyl)-6-methyloxan-2-one
CID 70805918
4-(4-methoxyphenyl)-2,6-dimethyl-1,3-oxathiane
CID 20514302

Frequently Asked Questions

What is the IUPAC name of (2S,5Z,8S)-8-(4-methoxyphenyl)-2,6-dimethyl-3,4,7,8-tetrahydro-2H-oxocine?
The IUPAC name of (2S,5Z,8S)-8-(4-methoxyphenyl)-2,6-dimethyl-3,4,7,8-tetrahydro-2H-oxocine (CID 134848928) is (2S,5Z,8S)-8-(4-methoxyphenyl)-2,6-dimethyl-3,4,7,8-tetrahydro-2H-oxocine.
What is the SMILES notation for (2S,5Z,8S)-8-(4-methoxyphenyl)-2,6-dimethyl-3,4,7,8-tetrahydro-2H-oxocine?
The canonical SMILES for (2S,5Z,8S)-8-(4-methoxyphenyl)-2,6-dimethyl-3,4,7,8-tetrahydro-2H-oxocine is COc1ccc([C@@H]2C/C(C)=C\CC[C@H](C)O2)cc1.
What is the InChIKey of (2S,5Z,8S)-8-(4-methoxyphenyl)-2,6-dimethyl-3,4,7,8-tetrahydro-2H-oxocine?
The InChIKey is JKTMPZSSAKVIGK-JZADBWSGSA-N. The full InChI is InChI=1S/C16H22O2/c1-12-5-4-6-13(2)18-16(11-12)14-7-9-15(17-3)10-8-14/h5,7-10,13,16H,4,6,11H2,1-3H3/b12-5-/t13-,16-/m0/s1.
What are the key properties of (2S,5Z,8S)-8-(4-methoxyphenyl)-2,6-dimethyl-3,4,7,8-tetrahydro-2H-oxocine?
(2S,5Z,8S)-8-(4-methoxyphenyl)-2,6-dimethyl-3,4,7,8-tetrahydro-2H-oxocine has a molecular weight of 246.35 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5Z,8S)-8-(4-methoxyphenyl)-2,6-dimethyl-3,4,7,8-tetrahydro-2H-oxocine is sourced from PubChem (CID 134848928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).