methyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate

C14H18O2 — CID 15313026

IUPACmethyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C=C[C@H](C2=C(C)C)C12CC2
InChIInChI=1S/C14H18O2/c1-8(2)11-9-4-5-10(11)14(6-7-14)12(9)13(15)16-3/h4-5,9-10,12H,6-7H2,1-3H3/t9-,10+,12+/m0/s1
InChIKeyKNTDOKZGLYXDOF-HOSYDEDBSA-N
MW218.30 g/mol
LogP2.71
Rot. Bonds1

About methyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate

methyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate (PubChem CID 15313026) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is methyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate
PubChem CID15313026
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namemethyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C=C[C@H](C2=C(C)C)C12CC2
InChIInChI=1S/C14H18O2/c1-8(2)11-9-4-5-10(11)14(6-7-14)12(9)13(15)16-3/h4-5,9-10,12H,6-7H2,1-3H3/t9-,10+,12+/m0/s1
InChIKeyKNTDOKZGLYXDOF-HOSYDEDBSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,2R,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate
CID 102446961
methyl (1R,2R,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 6427507
methyl 3-(dihydroxymethyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-carboxylate
CID 123541229
methyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate
CID 15317980
methyl 5-hydroxy-2,2-dimethylcyclopentane-1-carboxylate
CID 170070981
methyl 1-(2-methylprop-1-enyl)spiro[2.3]hexane-2-carboxylate
CID 118643024
methyl (1R,2S,4S)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101401915
dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 5081715
methyl (1S,3R,4R)-2-[(1S)-1-phenylethyl]spiro[2-azabicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-3-carboxylate
CID 101111302
(1S,2R,3R,4R)-3-methoxycarbonylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
CID 67495570
cis-methyl (1S,6R)-6-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 129362753
cis-(1R,3S)-3-methoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13041474

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate?
The IUPAC name of methyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate (CID 15313026) is methyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate is COC(=O)[C@H]1[C@H]2C=C[C@H](C2=C(C)C)C12CC2.
What is the InChIKey of methyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate?
The InChIKey is KNTDOKZGLYXDOF-HOSYDEDBSA-N. The full InChI is InChI=1S/C14H18O2/c1-8(2)11-9-4-5-10(11)14(6-7-14)12(9)13(15)16-3/h4-5,9-10,12H,6-7H2,1-3H3/t9-,10+,12+/m0/s1.
What are the key properties of methyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate?
methyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate has a molecular weight of 218.30 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 15313026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).