[(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate

C17H26O3 — CID 162983853

IUPAC[(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)[C@H]([C@H](C)CCC=C(C)C)CC1
InChIInChI=1S/C17H26O3/c1-12(2)6-5-7-13(3)16-9-8-15(10-17(16)19)11-20-14(4)18/h6,10,13,16H,5,7-9,11H2,1-4H3/t13-,16+/m1/s1
InChIKeyPUXQGIVKRZTMEB-CJNGLKHVSA-N
MW278.39 g/mol
LogP3.84
Rot. Bonds6

About [(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate

[(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate (PubChem CID 162983853) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate
PubChem CID162983853
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC(=O)[C@H]([C@H](C)CCC=C(C)C)CC1
InChIInChI=1S/C17H26O3/c1-12(2)6-5-7-13(3)16-9-8-15(10-17(16)19)11-20-14(4)18/h6,10,13,16H,5,7-9,11H2,1-4H3/t13-,16+/m1/s1
InChIKeyPUXQGIVKRZTMEB-CJNGLKHVSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.84
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

4-acetyloxy-5-(acetyloxymethyl)-8-(6-methylhept-5-en-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 162953180
[(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate
CID 23642600
3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
3-hydroxy-4-(6-methylhept-5-en-2-yl)cyclohexene-1-carboxylic acid
CID 162944174
[(3R)-3-(2-oxocyclopentyl)butyl] acetate
CID 134846660
(5R,8S)-5-acetyloxy-4-hydroxy-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 101442329
2,2,3,7-tetramethyloct-6-enyl acetate
CID 155155943
[(1S)-1-[(1R)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethyl] acetate
CID 93485599
2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one
CID 70617790
(4R)-5-[4-[[(8R)-3,8-dimethyl-5-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]butoxy]-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 71595567
(6R)-3-methyl-6-[(E,2R)-6-oxohept-4-en-2-yl]cyclohex-2-en-1-one
CID 162892250
ethyl 2-(6-methylhept-5-en-2-yl)cyclopropane-1-carboxylate
CID 175561082

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate?
The IUPAC name of [(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate (CID 162983853) is [(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate is CC(=O)OCC1=CC(=O)[C@H]([C@H](C)CCC=C(C)C)CC1.
What is the InChIKey of [(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate?
The InChIKey is PUXQGIVKRZTMEB-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H26O3/c1-12(2)6-5-7-13(3)16-9-8-15(10-17(16)19)11-20-14(4)18/h6,10,13,16H,5,7-9,11H2,1-4H3/t13-,16+/m1/s1.
What are the key properties of [(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate?
[(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate has a molecular weight of 278.39 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(2R)-6-methylhept-5-en-2-yl]-3-oxocyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 162983853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).