methyl (1R,2S)-2-acetyloxycyclohex-3-ene-1-carboxylate

C10H14O4 — CID 71400673

IUPACmethyl (1R,2S)-2-acetyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC=C[C@@H]1OC(C)=O
InChIInChI=1S/C10H14O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h4,6,8-9H,3,5H2,1-2H3/t8-,9+/m1/s1
InChIKeyJTIOUNDRBIRCIL-BDAKNGLRSA-N
MW198.22 g/mol
LogP1.06
Rot. Bonds2

About methyl (1R,2S)-2-acetyloxycyclohex-3-ene-1-carboxylate

methyl (1R,2S)-2-acetyloxycyclohex-3-ene-1-carboxylate (PubChem CID 71400673) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl (1R,2S)-2-acetyloxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S)-2-acetyloxycyclohex-3-ene-1-carboxylate
PubChem CID71400673
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl (1R,2S)-2-acetyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC=C[C@@H]1OC(C)=O
InChIInChI=1S/C10H14O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h4,6,8-9H,3,5H2,1-2H3/t8-,9+/m1/s1
InChIKeyJTIOUNDRBIRCIL-BDAKNGLRSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Prelactone C
CID 10899107
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
Butanoic acid, 2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-yl ester
CID 16205868
(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
2-Methyl-5-(1-methylvinyl)-2-cyclohexen-1-yl isovalerate
CID 216439
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
Gliomasolide G
CID 139590654
[(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate
CID 163021824
7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, monomethyl ester
CID 549409

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S)-2-acetyloxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S)-2-acetyloxycyclohex-3-ene-1-carboxylate (CID 71400673) is methyl (1R,2S)-2-acetyloxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S)-2-acetyloxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S)-2-acetyloxycyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CCC=C[C@@H]1OC(C)=O.
What is the InChIKey of methyl (1R,2S)-2-acetyloxycyclohex-3-ene-1-carboxylate?
The InChIKey is JTIOUNDRBIRCIL-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h4,6,8-9H,3,5H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of methyl (1R,2S)-2-acetyloxycyclohex-3-ene-1-carboxylate?
methyl (1R,2S)-2-acetyloxycyclohex-3-ene-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S)-2-acetyloxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 71400673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).