[(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate

C14H22O5 — CID 10516187

IUPAC[(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate
SMILESCO[C@H]1C[C@H](CCC(C)=O)/C(=C\COC(C)=O)CO1
InChIInChI=1S/C14H22O5/c1-10(15)4-5-12-8-14(17-3)19-9-13(12)6-7-18-11(2)16/h6,12,14H,4-5,7-9H2,1-3H3/b13-6-/t12-,14+/m0/s1
InChIKeyFAZNRFHDKYMZTK-DIMCMJNSSA-N
MW270.32 g/mol
LogP1.85
Rot. Bonds6

About [(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate

[(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate (PubChem CID 10516187) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is [(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate
PubChem CID10516187
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name[(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate
SMILESCO[C@H]1C[C@H](CCC(C)=O)/C(=C\COC(C)=O)CO1
InChIInChI=1S/C14H22O5/c1-10(15)4-5-12-8-14(17-3)19-9-13(12)6-7-18-11(2)16/h6,12,14H,4-5,7-9H2,1-3H3/b13-6-/t12-,14+/m0/s1
InChIKeyFAZNRFHDKYMZTK-DIMCMJNSSA-N
XLogP1.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate with MolForge

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Related Compounds

4-[(4S)-2-methoxy-5-methylideneoxan-4-yl]butan-2-one
CID 15762053
(2E)-3,7,11-trimethyl-1-(oxan-2-yloxy)dodeca-2,10-dien-5-one
CID 15765002
2,6,10-Trimethyl-3-oxo-12-(tetrahydropyran-2-yloxy)-dodeca-6,10-dienoic acid, methyl ester
CID 5367949
(E)-6-methyl-8-(oxan-2-yloxy)oct-6-en-3-one
CID 11791314
3-(Methoxymethoxymethyl)-4-prop-1-en-2-ylcyclohex-2-en-1-one
CID 14038433
2-[(E)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentan-1-one
CID 15179025
(Z,3S)-3,6-dimethyl-7-(oxan-2-yloxy)hept-5-en-2-one
CID 60010201
methyl (Z)-7-[(1R)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 68139687
[3-(Acetyloxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-dienyl] acetate
CID 70593294
Ethyl 1-acetyl-3-(diethoxymethyl)cyclohex-3-ene-1-carboxylate
CID 90434361
[3-(3-Methyl-2-oxobut-3-enyl)oxan-2-yl] 2-methylprop-2-enoate
CID 129142709
methyl (3R)-5-methyl-3-[4-(oxan-2-yloxy)cyclohexa-1,2,3-trien-1-yl]hex-4-enoate
CID 164029718

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate?
The IUPAC name of [(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate (CID 10516187) is [(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate.
What is the SMILES notation for [(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate?
The canonical SMILES for [(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate is CO[C@H]1C[C@H](CCC(C)=O)/C(=C\COC(C)=O)CO1.
What is the InChIKey of [(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate?
The InChIKey is FAZNRFHDKYMZTK-DIMCMJNSSA-N. The full InChI is InChI=1S/C14H22O5/c1-10(15)4-5-12-8-14(17-3)19-9-13(12)6-7-18-11(2)16/h6,12,14H,4-5,7-9H2,1-3H3/b13-6-/t12-,14+/m0/s1.
What are the key properties of [(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate?
[(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate has a molecular weight of 270.32 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(4S,6R)-6-methoxy-4-(3-oxobutyl)oxan-3-ylidene]ethyl] acetate is sourced from PubChem (CID 10516187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).