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

C12H18O5 — CID 23241496

IUPACtrans-methyl (2S,5S)-2-(1,3-dioxolan-2-yl)-5-methyl-3-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C[C@H](C)CC(=O)[C@@H]1C1OCCO1
InChIInChI=1S/C12H18O5/c1-7-5-8(11(14)15-2)10(9(13)6-7)12-16-3-4-17-12/h7-8,10,12H,3-6H2,1-2H3/t7-,8?,10+/m0/s1
InChIKeyPRKGSLNDZZFIMO-HKJUDDBKSA-N
MW242.27 g/mol
LogP0.76
Rot. Bonds2

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

trans-methyl (2S,5S)-2-(1,3-dioxolan-2-yl)-5-methyl-3-oxocyclohexane-1-carboxylate (PubChem CID 23241496) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is trans-methyl (2S,5S)-2-(1,3-dioxolan-2-yl)-5-methyl-3-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (2S,5S)-2-(1,3-dioxolan-2-yl)-5-methyl-3-oxocyclohexane-1-carboxylate
PubChem CID23241496
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nametrans-methyl (2S,5S)-2-(1,3-dioxolan-2-yl)-5-methyl-3-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C[C@H](C)CC(=O)[C@@H]1C1OCCO1
InChIInChI=1S/C12H18O5/c1-7-5-8(11(14)15-2)10(9(13)6-7)12-16-3-4-17-12/h7-8,10,12H,3-6H2,1-2H3/t7-,8?,10+/m0/s1
InChIKeyPRKGSLNDZZFIMO-HKJUDDBKSA-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

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Related Compounds

[(1S,3R,3aS,5R,7aR)-3-acetyloxy-4-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
CID 139053850
methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 23241495
methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate
CID 44603819
cis-methyl (2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 134987531
Ethyl 9-methyl-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 289580
Oxolan-2-yl 2,6-dimethyl-4-propan-2-ylcyclohexane-1-carboxylate
CID 20698004
Oxolan-2-yl 2-ethyl-4-propan-2-ylcyclohexane-1-carboxylate
CID 20724660
Methyl 3-[2-(1,3-dioxolan-2-yl)cyclohexyl]propanoate
CID 22282058
3-O-(1-ethoxyethyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 22974391
2-O-(ethoxymethyl) 3-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 23550804
Methyl 9-methyl-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 60132274
Methyl 2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate
CID 67027030

Frequently Asked Questions

What is the IUPAC name of trans-methyl (2S,5S)-2-(1,3-dioxolan-2-yl)-5-methyl-3-oxocyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (2S,5S)-2-(1,3-dioxolan-2-yl)-5-methyl-3-oxocyclohexane-1-carboxylate (CID 23241496) is trans-methyl (2S,5S)-2-(1,3-dioxolan-2-yl)-5-methyl-3-oxocyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (2S,5S)-2-(1,3-dioxolan-2-yl)-5-methyl-3-oxocyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (2S,5S)-2-(1,3-dioxolan-2-yl)-5-methyl-3-oxocyclohexane-1-carboxylate is COC(=O)C1C[C@H](C)CC(=O)[C@@H]1C1OCCO1.
What is the InChIKey of trans-methyl (2S,5S)-2-(1,3-dioxolan-2-yl)-5-methyl-3-oxocyclohexane-1-carboxylate?
The InChIKey is PRKGSLNDZZFIMO-HKJUDDBKSA-N. The full InChI is InChI=1S/C12H18O5/c1-7-5-8(11(14)15-2)10(9(13)6-7)12-16-3-4-17-12/h7-8,10,12H,3-6H2,1-2H3/t7-,8?,10+/m0/s1.
What are the key properties of trans-methyl (2S,5S)-2-(1,3-dioxolan-2-yl)-5-methyl-3-oxocyclohexane-1-carboxylate?
trans-methyl (2S,5S)-2-(1,3-dioxolan-2-yl)-5-methyl-3-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 trans-methyl (2S,5S)-2-(1,3-dioxolan-2-yl)-5-methyl-3-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 23241496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).