methyl (2S,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate

C12H16O6 — CID 134900733

IUPACmethyl (2S,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C[C@@H](OC(C)=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O6/c1-7(13)17-9-4-5-11(18-8(2)14)10(6-9)12(15)16-3/h4-5,9-11H,6H2,1-3H3/t9-,10?,11-/m0/s1
InChIKeyIPXXGQONIOQWCJ-JRUYECLLSA-N
MW256.25 g/mol
LogP0.60
Rot. Bonds3

About methyl (2S,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate

methyl (2S,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate (PubChem CID 134900733) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is methyl (2S,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate
PubChem CID134900733
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namemethyl (2S,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C[C@@H](OC(C)=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C12H16O6/c1-7(13)17-9-4-5-11(18-8(2)14)10(6-9)12(15)16-3/h4-5,9-11H,6H2,1-3H3/t9-,10?,11-/m0/s1
InChIKeyIPXXGQONIOQWCJ-JRUYECLLSA-N
XLogP0.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Hydrothol-191
CID 44148186
7-Oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acid, exo,exo-
CID 168841
1,2-Di-2-propen-1-yl 4-cyclohexene-1,2-dicarboxylate
CID 101155
Disodium 7-oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate, (endo,endo)-
CID 92226
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
rac-(1R,2R,4R)-7-oxabicyclo(2.2.1)hept-5-ene-2-carboxylic acid
CID 11890825
Endoxo-delta(4)-tetrahydrophthalic acid
CID 43154
(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
Dimethyl 7-oxabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 304349
7-Oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3159375

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (2S,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate (CID 134900733) is methyl (2S,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (2S,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (2S,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate is COC(=O)C1C[C@@H](OC(C)=O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate?
The InChIKey is IPXXGQONIOQWCJ-JRUYECLLSA-N. The full InChI is InChI=1S/C12H16O6/c1-7(13)17-9-4-5-11(18-8(2)14)10(6-9)12(15)16-3/h4-5,9-11H,6H2,1-3H3/t9-,10?,11-/m0/s1.
What are the key properties of methyl (2S,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate?
methyl (2S,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-2,5-diacetyloxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134900733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).