methyl (3S,4R)-4-methyl-5-[(E,2S)-5-methylhex-3-en-2-yl]-2-oxooxolane-3-carboxylate

C14H22O4 — CID 134988145

IUPACmethyl (3S,4R)-4-methyl-5-[(E,2S)-5-methylhex-3-en-2-yl]-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)OC([C@@H](C)/C=C/C(C)C)[C@@H]1C
InChIInChI=1S/C14H22O4/c1-8(2)6-7-9(3)12-10(4)11(13(15)17-5)14(16)18-12/h6-12H,1-5H3/b7-6+/t9-,10+,11-,12?/m0/s1
InChIKeyHLHBUENALCHKKT-BEPIKQKQSA-N
MW254.33 g/mol
LogP2.19
Rot. Bonds4

About methyl (3S,4R)-4-methyl-5-[(E,2S)-5-methylhex-3-en-2-yl]-2-oxooxolane-3-carboxylate

methyl (3S,4R)-4-methyl-5-[(E,2S)-5-methylhex-3-en-2-yl]-2-oxooxolane-3-carboxylate (PubChem CID 134988145) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl (3S,4R)-4-methyl-5-[(E,2S)-5-methylhex-3-en-2-yl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-methyl-5-[(E,2S)-5-methylhex-3-en-2-yl]-2-oxooxolane-3-carboxylate
PubChem CID134988145
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl (3S,4R)-4-methyl-5-[(E,2S)-5-methylhex-3-en-2-yl]-2-oxooxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)OC([C@@H](C)/C=C/C(C)C)[C@@H]1C
InChIInChI=1S/C14H22O4/c1-8(2)6-7-9(3)12-10(4)11(13(15)17-5)14(16)18-12/h6-12H,1-5H3/b7-6+/t9-,10+,11-,12?/m0/s1
InChIKeyHLHBUENALCHKKT-BEPIKQKQSA-N
XLogP2.19
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 ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-methyl-5-[(E,2S)-5-methylhex-3-en-2-yl]-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-methyl-5-[(E,2S)-5-methylhex-3-en-2-yl]-2-oxooxolane-3-carboxylate (CID 134988145) is methyl (3S,4R)-4-methyl-5-[(E,2S)-5-methylhex-3-en-2-yl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-methyl-5-[(E,2S)-5-methylhex-3-en-2-yl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-methyl-5-[(E,2S)-5-methylhex-3-en-2-yl]-2-oxooxolane-3-carboxylate is COC(=O)[C@H]1C(=O)OC([C@@H](C)/C=C/C(C)C)[C@@H]1C.
What is the InChIKey of methyl (3S,4R)-4-methyl-5-[(E,2S)-5-methylhex-3-en-2-yl]-2-oxooxolane-3-carboxylate?
The InChIKey is HLHBUENALCHKKT-BEPIKQKQSA-N. The full InChI is InChI=1S/C14H22O4/c1-8(2)6-7-9(3)12-10(4)11(13(15)17-5)14(16)18-12/h6-12H,1-5H3/b7-6+/t9-,10+,11-,12?/m0/s1.
What are the key properties of methyl (3S,4R)-4-methyl-5-[(E,2S)-5-methylhex-3-en-2-yl]-2-oxooxolane-3-carboxylate?
methyl (3S,4R)-4-methyl-5-[(E,2S)-5-methylhex-3-en-2-yl]-2-oxooxolane-3-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-methyl-5-[(E,2S)-5-methylhex-3-en-2-yl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 134988145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).