(6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione

C17H22O3 — CID 158311218

IUPAC(6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione
SMILESC=C[C@H](C)[C@H](CC(=O)CC(C)=O)OCc1ccccc1
InChIInChI=1S/C17H22O3/c1-4-13(2)17(11-16(19)10-14(3)18)20-12-15-8-6-5-7-9-15/h4-9,13,17H,1,10-12H2,2-3H3/t13-,17-/m0/s1
InChIKeyGNIZTTFQYJKHKO-GUYCJALGSA-N
MW274.36 g/mol
LogP3.33
Rot. Bonds9

About (6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione

(6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione (PubChem CID 158311218) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione.

Molecular Properties

Compound Name(6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione
PubChem CID158311218
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione
SMILESC=C[C@H](C)[C@H](CC(=O)CC(C)=O)OCc1ccccc1
InChIInChI=1S/C17H22O3/c1-4-13(2)17(11-16(19)10-14(3)18)20-12-15-8-6-5-7-9-15/h4-9,13,17H,1,10-12H2,2-3H3/t13-,17-/m0/s1
InChIKeyGNIZTTFQYJKHKO-GUYCJALGSA-N
XLogP3.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-methyl-3-phenylmethoxyhex-5-enoic acid
CID 158311215
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
(2E,5R)-2-ethylidene-5-hydroxy-4-phenylmethoxyhexanoic acid
CID 147266246
[(3S,4R)-4-methyl-1-phenylmethoxyhex-5-en-3-yl] acetate
CID 15942144
(4S,5R)-4-hydroxy-6-phenyl-5-phenylmethoxyhexan-2-one
CID 102255355
4-hydroxy-4-phenylmethoxybutan-2-one
CID 130149628
[(3S,4R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpent-1-en-3-yl] (3R,4S)-4-methyl-3-phenylmethoxyhex-5-enoate
CID 24905945
4-methylpent-1-en-3-yloxymethylbenzene
CID 14644024
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
[(1R)-1-methoxyprop-2-enoxy]methylbenzene
CID 126647784

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione?
The IUPAC name of (6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione (CID 158311218) is (6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione.
What is the SMILES notation for (6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione?
The canonical SMILES for (6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione is C=C[C@H](C)[C@H](CC(=O)CC(C)=O)OCc1ccccc1.
What is the InChIKey of (6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione?
The InChIKey is GNIZTTFQYJKHKO-GUYCJALGSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-13(2)17(11-16(19)10-14(3)18)20-12-15-8-6-5-7-9-15/h4-9,13,17H,1,10-12H2,2-3H3/t13-,17-/m0/s1.
What are the key properties of (6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione?
(6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione has a molecular weight of 274.36 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-methyl-6-phenylmethoxynon-8-ene-2,4-dione is sourced from PubChem (CID 158311218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).