methyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate

C11H16O4 — CID 11085105

IUPACmethyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate
SMILESC=CC1C(C(=O)OC)C(=O)O[C@H](C)[C@@H]1C
InChIInChI=1S/C11H16O4/c1-5-8-6(2)7(3)15-11(13)9(8)10(12)14-4/h5-9H,1H2,2-4H3/t6-,7+,8?,9?/m0/s1
InChIKeyJPJTZTPHXICFSQ-MZUZGICHSA-N
MW212.24 g/mol
LogP1.16
Rot. Bonds2

About methyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate

methyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate (PubChem CID 11085105) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate
PubChem CID11085105
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate
SMILESC=CC1C(C(=O)OC)C(=O)O[C@H](C)[C@@H]1C
InChIInChI=1S/C11H16O4/c1-5-8-6(2)7(3)15-11(13)9(8)10(12)14-4/h5-9H,1H2,2-4H3/t6-,7+,8?,9?/m0/s1
InChIKeyJPJTZTPHXICFSQ-MZUZGICHSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate
CID 12846345
ethyl (3R)-2-oxo-3-prop-2-enyloxane-3-carboxylate
CID 134960474
Agn-PC-0N2P0I
CID 10331960
Diethyl 2-hex-1-en-3-ylpropanedioate
CID 10911711
dimethyl 2-[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
CID 11207576
Dimethyl 2-ethenyloxane-3,3-dicarboxylate
CID 15437503
3-Allyl-6-methyltetrahydro-pyrane-2,4-dione
CID 15470472
Dipropan-2-yl 2-pent-4-enylpropanedioate
CID 101499404
ethyl 2-[(4S,5S,6R)-5-methyl-6-prop-1-en-2-yl-2-prop-2-enyl-1,3,2-dioxaborinan-4-yl]acetate
CID 134855285
diethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
CID 134963877
Dipropan-2-yl 2-(5-deuteriopent-4-enyl)propanedioate
CID 139250909
methyl (1R,4S,5S,8S)-8-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate
CID 139265817

Frequently Asked Questions

What is the IUPAC name of methyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate?
The IUPAC name of methyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate (CID 11085105) is methyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate.
What is the SMILES notation for methyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate?
The canonical SMILES for methyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate is C=CC1C(C(=O)OC)C(=O)O[C@H](C)[C@@H]1C.
What is the InChIKey of methyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate?
The InChIKey is JPJTZTPHXICFSQ-MZUZGICHSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-8-6(2)7(3)15-11(13)9(8)10(12)14-4/h5-9H,1H2,2-4H3/t6-,7+,8?,9?/m0/s1.
What are the key properties of methyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate?
methyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6R)-4-ethenyl-5,6-dimethyl-2-oxooxane-3-carboxylate is sourced from PubChem (CID 11085105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).