methyl 3-(dihydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate

C12H16O4 — CID 123541229

IUPACmethyl 3-(dihydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
SMILESCOC(=O)C1C(C(O)O)C2C=CC1C21CC1
InChIInChI=1S/C12H16O4/c1-16-11(15)9-7-3-2-6(8(9)10(13)14)12(7)4-5-12/h2-3,6-10,13-14H,4-5H2,1H3
InChIKeyLUJKLQGEULAYLA-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.30
Rot. Bonds2

About methyl 3-(dihydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate

methyl 3-(dihydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate (PubChem CID 123541229) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 3-(dihydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(dihydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
PubChem CID123541229
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 3-(dihydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
SMILESCOC(=O)C1C(C(O)O)C2C=CC1C21CC1
InChIInChI=1S/C12H16O4/c1-16-11(15)9-7-3-2-6(8(9)10(13)14)12(7)4-5-12/h2-3,6-10,13-14H,4-5H2,1H3
InChIKeyLUJKLQGEULAYLA-UHFFFAOYSA-N
XLogP0.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,2R,3R,4S)-3-[(4-bromo-2,6-difluorophenyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 67495771
methyl (1R,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 6427507
methyl (1R,2R,4S)-3-[(6-bromo-5-fluoro-3-pyridinyl)carbamoyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 87167296
3-methylspiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxamide
CID 155260509
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884
(1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
CID 67495570
dimethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;methane
CID 159731557
methyl (1R,2R,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate
CID 102446961
methyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate
CID 15313026
tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate
CID 129426302
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dihydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The IUPAC name of methyl 3-(dihydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate (CID 123541229) is methyl 3-(dihydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for methyl 3-(dihydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for methyl 3-(dihydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate is COC(=O)C1C(C(O)O)C2C=CC1C21CC1.
What is the InChIKey of methyl 3-(dihydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
The InChIKey is LUJKLQGEULAYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-16-11(15)9-7-3-2-6(8(9)10(13)14)12(7)4-5-12/h2-3,6-10,13-14H,4-5H2,1H3.
What are the key properties of methyl 3-(dihydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate?
methyl 3-(dihydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dihydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 123541229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).