methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate

C12H16O6 — CID 162903426

IUPACmethyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate
SMILESC/C=C1\C(=O)OC[C@H](C(=O)OC)[C@H]1CC(=O)OC
InChIInChI=1S/C12H16O6/c1-4-7-8(5-10(13)16-2)9(11(14)17-3)6-18-12(7)15/h4,8-9H,5-6H2,1-3H3/b7-4-/t8-,9-/m0/s1
InChIKeySKLFBVDVHXYCOT-LSRCEVBISA-N
MW256.25 g/mol
LogP0.46
Rot. Bonds3

About methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate

methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate (PubChem CID 162903426) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate
PubChem CID162903426
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namemethyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate
SMILESC/C=C1\C(=O)OC[C@H](C(=O)OC)[C@H]1CC(=O)OC
InChIInChI=1S/C12H16O6/c1-4-7-8(5-10(13)16-2)9(11(14)17-3)6-18-12(7)15/h4,8-9H,5-6H2,1-3H3/b7-4-/t8-,9-/m0/s1
InChIKeySKLFBVDVHXYCOT-LSRCEVBISA-N
XLogP0.46
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 ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate with MolForge

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Related Compounds

Diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate
CID 11196858
methyl 2-[(4R)-3-ethylidene-2-oxooxan-4-yl]acetate
CID 162989246
Diethyl cyclopent-3-ene-1,3-dicarboxylate
CID 14936175
3-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-3-ene-1,3-dicarboxylate
CID 11075565
(e)-Dimethyl 2-ethylidene-3-methylpentanedioate
CID 12716291
Ethyl 5-(2-ethoxy-2-oxoethyl)cyclopent-1-ene-1-carboxylate
CID 14263588
Diethyl (1R)-cyclopent-3-ene-1,3-dicarboxylate
CID 14936176
(3-Ethylidene-2-oxotetrahydropyran-4-yl)-acetic acid methyl ester
CID 74832966
Triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate
CID 91114900
triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate
CID 134964297
triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate
CID 134979806
1-O-ethyl 3-O-methyl (3R)-cyclobutene-1,3-dicarboxylate
CID 135075371

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate?
The IUPAC name of methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate (CID 162903426) is methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate.
What is the SMILES notation for methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate?
The canonical SMILES for methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate is C/C=C1\C(=O)OC[C@H](C(=O)OC)[C@H]1CC(=O)OC.
What is the InChIKey of methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate?
The InChIKey is SKLFBVDVHXYCOT-LSRCEVBISA-N. The full InChI is InChI=1S/C12H16O6/c1-4-7-8(5-10(13)16-2)9(11(14)17-3)6-18-12(7)15/h4,8-9H,5-6H2,1-3H3/b7-4-/t8-,9-/m0/s1.
What are the key properties of methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate?
methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate is sourced from PubChem (CID 162903426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).