[3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate

C15H22O4 — CID 158386402

IUPAC[3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(c2ccc(C)o2)CCOC1
InChIInChI=1S/C15H22O4/c1-5-14(3,4)13(16)19-15(8-9-17-10-15)12-7-6-11(2)18-12/h6-7H,5,8-10H2,1-4H3
InChIKeyZMMYNZLAWJETTJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.18
Rot. Bonds4

About [3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate

[3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate (PubChem CID 158386402) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is [3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate
PubChem CID158386402
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name[3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(c2ccc(C)o2)CCOC1
InChIInChI=1S/C15H22O4/c1-5-14(3,4)13(16)19-15(8-9-17-10-15)12-7-6-11(2)18-12/h6-7H,5,8-10H2,1-4H3
InChIKeyZMMYNZLAWJETTJ-UHFFFAOYSA-N
XLogP3.18
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Bipinnatin I
CID 21668771
Bipinnatin K
CID 24853539
Methyl 5-{[5-(methoxycarbonyl)furan-2-yl]methyl}furan-2-carboxylate
CID 372639
[(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
CID 44566484
Kallolide A
CID 394352
Linderane
CID 6915739
(1R,2S,4S,10R,12R,14R,15R)-2-(Acetyloxy)-12-methyl-4-(1-methylethenyl)-17-oxo-11,16,18,19-tetraoxapentacyclo(12.2.2.16,9.01,15.010,12)nonadeca-6,8-diene-7-carboxaldehyde
CID 108179
8-(2-Furyl)-9,9-dimethyl-7-oxaspiro[4.5]decane-6,10-dione
CID 2946158
5-Ethyl-4-methoxymethyl-furan-2-carboxylic acid
CID 644468
7-epi-7,8-Di-O-acetyllophodiol A
CID 16099478
[2-[(1S,2R,4R,10S,12R,14S,15S)-2-acetyloxy-7-formyl-12-methyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]oxiran-2-yl]methyl acetate
CID 44566485
(2S,4R,6S,12R)-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carbaldehyde
CID 44583997

Frequently Asked Questions

What is the IUPAC name of [3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate (CID 158386402) is [3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(c2ccc(C)o2)CCOC1.
What is the InChIKey of [3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is ZMMYNZLAWJETTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-5-14(3,4)13(16)19-15(8-9-17-10-15)12-7-6-11(2)18-12/h6-7H,5,8-10H2,1-4H3.
What are the key properties of [3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate?
[3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 266.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-methylfuran-2-yl)oxolan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 158386402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).