trans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate

C18H28O6 — CID 135016968

IUPACtrans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@@H]1C(C(=O)OC(C)(C)C)[C@H]1COC(=O)C1
InChIInChI=1S/C18H28O6/c1-18(2,3)24-17(21)15(11-9-14(19)23-10-11)12-7-5-6-8-13(12)16(20)22-4/h11-13,15H,5-10H2,1-4H3/t11-,12+,13+,15?/m1/s1
InChIKeyFOLRNPQQCNPBBE-MHDSIBQVSA-N
MW340.42 g/mol
LogP2.49
Rot. Bonds4

About trans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate

trans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate (PubChem CID 135016968) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate
PubChem CID135016968
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Nametrans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@@H]1C(C(=O)OC(C)(C)C)[C@H]1COC(=O)C1
InChIInChI=1S/C18H28O6/c1-18(2,3)24-17(21)15(11-9-14(19)23-10-11)12-7-5-6-8-13(12)16(20)22-4/h11-13,15H,5-10H2,1-4H3/t11-,12+,13+,15?/m1/s1
InChIKeyFOLRNPQQCNPBBE-MHDSIBQVSA-N
XLogP2.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze trans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

Diethyl 4-methylcyclohexane-1,3-dicarboxylate
CID 13462449
Tetraethyl cyclohexane-1,2,4,5-tetracarboxylate
CID 275355
1,2-Cyclohexanedicarboxylic acid, butyl furfuryl ester
CID 91695813
1,2-Cyclohexanedicarboxylic acid, furfuryl pentyl ester
CID 91695823
1-O-tert-butyl 5-O-ethyl (2R,3S)-3-butyl-2-methylpentanedioate
CID 13403938
cis-methyl (1S,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
CID 15781597
1-O-ethyl 5-O-methyl 2-(oxolan-3-yl)pentanedioate
CID 25172326
1-O-tert-butyl 5-O-ethyl (2R,3R)-3-butyl-2-methylpentanedioate
CID 134905836
ethyl 4-[(2R,3S)-2,3-dimethyl-5-oxooxolan-2-yl]butanoate
CID 134919074
methyl (1R,2S,3S)-3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]cyclohexane-1-carboxylate
CID 134973666
methyl (2S)-2-[(1R,2S)-2-(bromomethyl)cyclohexyl]-2-[(3S)-5-oxooxolan-3-yl]acetate
CID 135016575
methyl (2S)-2-[(1R,2S)-2-(iodomethyl)cyclohexyl]-2-[(3S)-5-oxooxolan-3-yl]acetate
CID 135016576

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate (CID 135016968) is trans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCCC[C@@H]1C(C(=O)OC(C)(C)C)[C@H]1COC(=O)C1.
What is the InChIKey of trans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate?
The InChIKey is FOLRNPQQCNPBBE-MHDSIBQVSA-N. The full InChI is InChI=1S/C18H28O6/c1-18(2,3)24-17(21)15(11-9-14(19)23-10-11)12-7-5-6-8-13(12)16(20)22-4/h11-13,15H,5-10H2,1-4H3/t11-,12+,13+,15?/m1/s1.
What are the key properties of trans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate?
trans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-[(3S)-5-oxooxolan-3-yl]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 135016968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).