[(1S,5S,6R)-6-formyl-5-methylcyclohex-2-en-1-yl] acetate

C10H14O3 — CID 130873299

IUPAC[(1S,5S,6R)-6-formyl-5-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=CC[C@H](C)[C@H]1C=O
InChIInChI=1S/C10H14O3/c1-7-4-3-5-10(9(7)6-11)13-8(2)12/h3,5-7,9-10H,4H2,1-2H3/t7-,9+,10-/m0/s1
InChIKeySLXJLRCDDJJGII-SFGNSQDASA-N
MW182.22 g/mol
LogP1.33
Rot. Bonds2

About [(1S,5S,6R)-6-formyl-5-methylcyclohex-2-en-1-yl] acetate

[(1S,5S,6R)-6-formyl-5-methylcyclohex-2-en-1-yl] acetate (PubChem CID 130873299) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is [(1S,5S,6R)-6-formyl-5-methylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5S,6R)-6-formyl-5-methylcyclohex-2-en-1-yl] acetate
PubChem CID130873299
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name[(1S,5S,6R)-6-formyl-5-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=CC[C@H](C)[C@H]1C=O
InChIInChI=1S/C10H14O3/c1-7-4-3-5-10(9(7)6-11)13-8(2)12/h3,5-7,9-10H,4H2,1-2H3/t7-,9+,10-/m0/s1
InChIKeySLXJLRCDDJJGII-SFGNSQDASA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12271748
Acetic acid 1,3-dioxo-1,3,3A,4,7,7A-hexahydro-isobenzofuran-4-YL ester
CID 272743
(1S,4R)-7-Oxa-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid dimethyl ester
CID 44351170
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, dimethyl ester, (exo,exo)-
CID 99205
Siglure
CID 164964
Dimethyl 7-oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 304349
dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 90679333
methyl (1R,5R)-5-acetyloxycyclohex-3-ene-1-carboxylate
CID 11008899
Methyl 5-acetyloxycyclohex-3-ene-1-carboxylate
CID 11030776
[(1S,6R)-6-formylcyclohex-2-en-1-yl] acetate
CID 11194556
(1R,2R,4R)-ethyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12194348
cis-5-(Methoxycarbonyl)-2-cyclohexenyl acetate
CID 67690150

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R)-6-formyl-5-methylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,5S,6R)-6-formyl-5-methylcyclohex-2-en-1-yl] acetate (CID 130873299) is [(1S,5S,6R)-6-formyl-5-methylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5S,6R)-6-formyl-5-methylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5S,6R)-6-formyl-5-methylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1C=CC[C@H](C)[C@H]1C=O.
What is the InChIKey of [(1S,5S,6R)-6-formyl-5-methylcyclohex-2-en-1-yl] acetate?
The InChIKey is SLXJLRCDDJJGII-SFGNSQDASA-N. The full InChI is InChI=1S/C10H14O3/c1-7-4-3-5-10(9(7)6-11)13-8(2)12/h3,5-7,9-10H,4H2,1-2H3/t7-,9+,10-/m0/s1.
What are the key properties of [(1S,5S,6R)-6-formyl-5-methylcyclohex-2-en-1-yl] acetate?
[(1S,5S,6R)-6-formyl-5-methylcyclohex-2-en-1-yl] acetate has a molecular weight of 182.22 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R)-6-formyl-5-methylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 130873299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).