methyl (3R,6S)-6-(1,3-dioxolan-2-yl)-3-methyl-5-oxocyclohexene-1-carboxylate

C12H16O5 — CID 23241492

IUPACmethyl (3R,6S)-6-(1,3-dioxolan-2-yl)-3-methyl-5-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](C)CC(=O)[C@@H]1C1OCCO1
InChIInChI=1S/C12H16O5/c1-7-5-8(11(14)15-2)10(9(13)6-7)12-16-3-4-17-12/h5,7,10,12H,3-4,6H2,1-2H3/t7-,10+/m0/s1
InChIKeyMJQXPYNUPRYNDN-OIBJUYFYSA-N
MW240.25 g/mol
LogP0.68
Rot. Bonds2

About methyl (3R,6S)-6-(1,3-dioxolan-2-yl)-3-methyl-5-oxocyclohexene-1-carboxylate

methyl (3R,6S)-6-(1,3-dioxolan-2-yl)-3-methyl-5-oxocyclohexene-1-carboxylate (PubChem CID 23241492) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl (3R,6S)-6-(1,3-dioxolan-2-yl)-3-methyl-5-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S)-6-(1,3-dioxolan-2-yl)-3-methyl-5-oxocyclohexene-1-carboxylate
PubChem CID23241492
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl (3R,6S)-6-(1,3-dioxolan-2-yl)-3-methyl-5-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@H](C)CC(=O)[C@@H]1C1OCCO1
InChIInChI=1S/C12H16O5/c1-7-5-8(11(14)15-2)10(9(13)6-7)12-16-3-4-17-12/h5,7,10,12H,3-4,6H2,1-2H3/t7-,10+/m0/s1
InChIKeyMJQXPYNUPRYNDN-OIBJUYFYSA-N
XLogP0.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S)-6-(1,3-dioxolan-2-yl)-3-methyl-5-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,6S)-6-(1,3-dioxolan-2-yl)-3-methyl-5-oxocyclohexene-1-carboxylate (CID 23241492) is methyl (3R,6S)-6-(1,3-dioxolan-2-yl)-3-methyl-5-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,6S)-6-(1,3-dioxolan-2-yl)-3-methyl-5-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,6S)-6-(1,3-dioxolan-2-yl)-3-methyl-5-oxocyclohexene-1-carboxylate is COC(=O)C1=C[C@H](C)CC(=O)[C@@H]1C1OCCO1.
What is the InChIKey of methyl (3R,6S)-6-(1,3-dioxolan-2-yl)-3-methyl-5-oxocyclohexene-1-carboxylate?
The InChIKey is MJQXPYNUPRYNDN-OIBJUYFYSA-N. The full InChI is InChI=1S/C12H16O5/c1-7-5-8(11(14)15-2)10(9(13)6-7)12-16-3-4-17-12/h5,7,10,12H,3-4,6H2,1-2H3/t7-,10+/m0/s1.
What are the key properties of methyl (3R,6S)-6-(1,3-dioxolan-2-yl)-3-methyl-5-oxocyclohexene-1-carboxylate?
methyl (3R,6S)-6-(1,3-dioxolan-2-yl)-3-methyl-5-oxocyclohexene-1-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S)-6-(1,3-dioxolan-2-yl)-3-methyl-5-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 23241492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).