methyl (2S,3R,6R)-2-butyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate

C14H22O4 — CID 168999405

IUPACmethyl (2S,3R,6R)-2-butyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate
SMILESC=C1C(=O)[C@](C)(C(=O)OC)[C@H](CCCC)O[C@@H]1C
InChIInChI=1S/C14H22O4/c1-6-7-8-11-14(4,13(16)17-5)12(15)9(2)10(3)18-11/h10-11H,2,6-8H2,1,3-5H3/t10-,11+,14-/m1/s1
InChIKeyKAVYHJRNMYQPQF-UHIISALHSA-N
MW254.33 g/mol
LogP2.27
Rot. Bonds4

About methyl (2S,3R,6R)-2-butyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate

methyl (2S,3R,6R)-2-butyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate (PubChem CID 168999405) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (2S,3R,6R)-2-butyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,6R)-2-butyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate
PubChem CID168999405
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl (2S,3R,6R)-2-butyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate
SMILESC=C1C(=O)[C@](C)(C(=O)OC)[C@H](CCCC)O[C@@H]1C
InChIInChI=1S/C14H22O4/c1-6-7-8-11-14(4,13(16)17-5)12(15)9(2)10(3)18-11/h10-11H,2,6-8H2,1,3-5H3/t10-,11+,14-/m1/s1
InChIKeyKAVYHJRNMYQPQF-UHIISALHSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 10869272
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CID 11402162
Ethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocyclohexane-1-carboxylate
CID 15808358
Methyl a-[2-methallyl-2,2-bis(carbethoxy)ethyl]acrylate
CID 100929230
Ethyl 1-[2-(acetyloxymethyl)prop-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 135048572
Methyl 4-(4,4-dimethyl-5-oxooxolan-2-yl)-2-methylidenebutanoate
CID 68553252
3-O-ethyl 1-O,5-O-dimethyl 4-acetylhepta-1,6-diene-1,3,5-tricarboxylate
CID 88095571
(2S,3R,6R)-2-but-3-ynyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylic acid
CID 156136226
(2S,3R,6R)-3,6-dimethyl-5-methylidene-2-(2-methylpropyl)-4-oxooxane-3-carboxylic acid
CID 156136236
Methyl 3,6-dimethyl-5-methylidene-2-(2-methylpropyl)-4-oxooxane-3-carboxylate
CID 156147775
3-(3-Methoxycarbonyl-3,6-dimethyl-5-methylidene-4-oxooxan-2-yl)propanoic acid
CID 156147777
methyl (2S,3R,6R)-3,6-dimethyl-5-methylidene-2-(2-methylpropyl)-4-oxooxane-3-carboxylate
CID 156147784

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,6R)-2-butyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate?
The IUPAC name of methyl (2S,3R,6R)-2-butyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate (CID 168999405) is methyl (2S,3R,6R)-2-butyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,6R)-2-butyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate?
The canonical SMILES for methyl (2S,3R,6R)-2-butyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate is C=C1C(=O)[C@](C)(C(=O)OC)[C@H](CCCC)O[C@@H]1C.
What is the InChIKey of methyl (2S,3R,6R)-2-butyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate?
The InChIKey is KAVYHJRNMYQPQF-UHIISALHSA-N. The full InChI is InChI=1S/C14H22O4/c1-6-7-8-11-14(4,13(16)17-5)12(15)9(2)10(3)18-11/h10-11H,2,6-8H2,1,3-5H3/t10-,11+,14-/m1/s1.
What are the key properties of methyl (2S,3R,6R)-2-butyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate?
methyl (2S,3R,6R)-2-butyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,6R)-2-butyl-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate is sourced from PubChem (CID 168999405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).