methyl (1S)-3-oxo-1-(2,3,4-trimethyl-5-oxofuran-2-yl)cyclohexane-1-carboxylate

C15H20O5 — CID 139598352

IUPACmethyl (1S)-3-oxo-1-(2,3,4-trimethyl-5-oxofuran-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C2(C)OC(=O)C(C)=C2C)CCCC(=O)C1
InChIInChI=1S/C15H20O5/c1-9-10(2)14(3,20-12(9)17)15(13(18)19-4)7-5-6-11(16)8-15/h5-8H2,1-4H3/t14?,15-/m1/s1
InChIKeyWTQNSKZAIQEOBR-YSSOQSIOSA-N
MW280.32 g/mol
LogP1.94
Rot. Bonds2

About methyl (1S)-3-oxo-1-(2,3,4-trimethyl-5-oxofuran-2-yl)cyclohexane-1-carboxylate

methyl (1S)-3-oxo-1-(2,3,4-trimethyl-5-oxofuran-2-yl)cyclohexane-1-carboxylate (PubChem CID 139598352) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl (1S)-3-oxo-1-(2,3,4-trimethyl-5-oxofuran-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-3-oxo-1-(2,3,4-trimethyl-5-oxofuran-2-yl)cyclohexane-1-carboxylate
PubChem CID139598352
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namemethyl (1S)-3-oxo-1-(2,3,4-trimethyl-5-oxofuran-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C2(C)OC(=O)C(C)=C2C)CCCC(=O)C1
InChIInChI=1S/C15H20O5/c1-9-10(2)14(3,20-12(9)17)15(13(18)19-4)7-5-6-11(16)8-15/h5-8H2,1-4H3/t14?,15-/m1/s1
InChIKeyWTQNSKZAIQEOBR-YSSOQSIOSA-N
XLogP1.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

Methyl 3-methyl-2-oxo-1-oxaspiro(4.5)dec-3-ene-4-carboxylate
CID 596948
Dimethyl 2,6-dioxo-1-oxaspiro[4.6]undec-3-ene-3,4-dicarboxylate
CID 364664
Methyl 2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
CID 46192660
Methyl 8-tert-butyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
CID 101497107
Methyl 3-(2-methoxy-2-oxoethyl)-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
CID 101497110
Tert-butyl 4-cyclohexyl-2-(2-methyl-5-oxofuran-2-yl)-4-oxobutanoate
CID 134948157
ethyl (S)-2-methyl-4-oxo-2-((S)-2,3,4-trimethyl-5-oxo-2,5-dihydrofuran-2-yl)pentanoate
CID 139598335
ethyl (2S)-2-methyl-4-oxo-2-(2,3,4-trimethyl-5-oxofuran-2-yl)pentanoate
CID 154721119
Methyl 2-[3-(methoxymethyl)-4-methyl-2-oxocyclopent-3-en-1-yl]-2-methylpropanoate
CID 353900
Methyl 4a-methyl-2-oxo-2,3,4,4a,5,6,7,8-octahydro-1-naphthalenecarboxylate
CID 7123275
4-Methyl-5-methoxycarbonyl-1-oxaspiro(5,5)undec-4-en-2-one
CID 597483
2,2-Dimethyltetrahydrofuran-3,4-dicarboxylic acid, 5-(5,5-dimethylcyclohexen-3-on-1-yl)-, dimethyl ester
CID 630826

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-3-oxo-1-(2,3,4-trimethyl-5-oxofuran-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1S)-3-oxo-1-(2,3,4-trimethyl-5-oxofuran-2-yl)cyclohexane-1-carboxylate (CID 139598352) is methyl (1S)-3-oxo-1-(2,3,4-trimethyl-5-oxofuran-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S)-3-oxo-1-(2,3,4-trimethyl-5-oxofuran-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S)-3-oxo-1-(2,3,4-trimethyl-5-oxofuran-2-yl)cyclohexane-1-carboxylate is COC(=O)[C@@]1(C2(C)OC(=O)C(C)=C2C)CCCC(=O)C1.
What is the InChIKey of methyl (1S)-3-oxo-1-(2,3,4-trimethyl-5-oxofuran-2-yl)cyclohexane-1-carboxylate?
The InChIKey is WTQNSKZAIQEOBR-YSSOQSIOSA-N. The full InChI is InChI=1S/C15H20O5/c1-9-10(2)14(3,20-12(9)17)15(13(18)19-4)7-5-6-11(16)8-15/h5-8H2,1-4H3/t14?,15-/m1/s1.
What are the key properties of methyl (1S)-3-oxo-1-(2,3,4-trimethyl-5-oxofuran-2-yl)cyclohexane-1-carboxylate?
methyl (1S)-3-oxo-1-(2,3,4-trimethyl-5-oxofuran-2-yl)cyclohexane-1-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-3-oxo-1-(2,3,4-trimethyl-5-oxofuran-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139598352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).