methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate

C12H18O5 — CID 23241495

IUPACmethyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C2OCCO2)C(=O)C[C@H]1C
InChIInChI=1S/C12H18O5/c1-7-5-10(13)9(12-16-3-4-17-12)6-8(7)11(14)15-2/h7-9,12H,3-6H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyDQZZEGQXSPSWMF-HRDYMLBCSA-N
MW242.27 g/mol
LogP0.76
Rot. Bonds2

About methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate

methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate (PubChem CID 23241495) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
PubChem CID23241495
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C2OCCO2)C(=O)C[C@H]1C
InChIInChI=1S/C12H18O5/c1-7-5-10(13)9(12-16-3-4-17-12)6-8(7)11(14)15-2/h7-9,12H,3-6H2,1-2H3/t7-,8+,9-/m1/s1
InChIKeyDQZZEGQXSPSWMF-HRDYMLBCSA-N
XLogP0.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate
CID 44603819
ethyl 2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetate
CID 102296573
cis-methyl (2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 134987531
Ethyl 3-[4-(1,3-dioxolan-2-yl)cyclohexyl]-3-oxopropanoate
CID 68111112
4-(p-Menth-3-oyloxy)-2,2-dimethyl-1,3-dioxolan
CID 68124980
Methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-6-oxocyclohexane-1-carboxylate
CID 10634813
methyl (1R,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 14682690
trans-methyl (2S,5S)-2-(1,3-dioxolan-2-yl)-5-methyl-3-oxocyclohexane-1-carboxylate
CID 23241496
2-(1,3-Dioxolan-2-yl)-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 85893992
Methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-methoxy-6-oxocyclohexane-1-carboxylate
CID 100962155
methyl 4-[(1R,2R,3S)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate
CID 102296578
dimethyl 2-[(6R,9R)-9-(3-ethoxy-3-oxopropyl)-8-oxo-1,3-dioxaspiro[4.5]decan-6-yl]propanedioate
CID 102343737

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate (CID 23241495) is methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate is COC(=O)[C@H]1C[C@@H](C2OCCO2)C(=O)C[C@H]1C.
What is the InChIKey of methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate?
The InChIKey is DQZZEGQXSPSWMF-HRDYMLBCSA-N. The full InChI is InChI=1S/C12H18O5/c1-7-5-10(13)9(12-16-3-4-17-12)6-8(7)11(14)15-2/h7-9,12H,3-6H2,1-2H3/t7-,8+,9-/m1/s1.
What are the key properties of methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate?
methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 23241495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).