dimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate

C12H18O5 — CID 11010119

IUPACdimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=C[C@H](O)CCC1
InChIInChI=1S/C12H18O5/c1-16-11(14)10(12(15)17-2)8-4-3-5-9(13)7-6-8/h6-10,13H,3-5H2,1-2H3/t8-,9+/m0/s1
InChIKeyZDMPRFBHVOVMRZ-DTWKUNHWSA-N
MW242.27 g/mol
LogP0.67
Rot. Bonds3

About dimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate

dimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate (PubChem CID 11010119) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate
PubChem CID11010119
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=C[C@H](O)CCC1
InChIInChI=1S/C12H18O5/c1-16-11(14)10(12(15)17-2)8-4-3-5-9(13)7-6-8/h6-10,13H,3-5H2,1-2H3/t8-,9+/m0/s1
InChIKeyZDMPRFBHVOVMRZ-DTWKUNHWSA-N
XLogP0.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate
CID 11264353
dimethyl 2-(3-methylcyclohex-2-en-1-yl)propanedioate
CID 71399274
methyl (2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-hydroxyacetate
CID 11137554
methyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate
CID 10965868
dimethyl 2-cyclohexylpropanedioate
CID 2793740
dimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate
CID 14562870
2-cyclopentyl-3-methoxy-3-oxopropanoic acid
CID 103973424
dimethyl 2-cyclohex-2-en-1-ylbutanedioate
CID 121012501
CID 11145383
CID 11145383
dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate
CID 11079111
methyl 5-hydroxy-1-methylcyclooct-3-ene-1-carboxylate
CID 123472721
dimethyl 2-(4-methylcyclohexyl)propanedioate
CID 103972492

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate (CID 11010119) is dimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1C=C[C@H](O)CCC1.
What is the InChIKey of dimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate?
The InChIKey is ZDMPRFBHVOVMRZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H18O5/c1-16-11(14)10(12(15)17-2)8-4-3-5-9(13)7-6-8/h6-10,13H,3-5H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of dimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate?
dimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate has a molecular weight of 242.27 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,4R)-4-hydroxycyclohept-2-en-1-yl]propanedioate is sourced from PubChem (CID 11010119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).