methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate

C15H18O4 — CID 10587555

IUPACmethyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate
SMILESC=CC[C@@H]1C(=O)[C@@H]2CCC(=O)[C@@]1(C(=O)OC)C21CC1
InChIInChI=1S/C15H18O4/c1-3-4-10-12(17)9-5-6-11(16)15(10,13(18)19-2)14(9)7-8-14/h3,9-10H,1,4-8H2,2H3/t9-,10+,15-/m0/s1
InChIKeyDHOFTIUHPHOSGG-WMFXKJRFSA-N
MW262.31 g/mol
LogP1.68
Rot. Bonds3

About methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate

methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate (PubChem CID 10587555) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate
PubChem CID10587555
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namemethyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate
SMILESC=CC[C@@H]1C(=O)[C@@H]2CCC(=O)[C@@]1(C(=O)OC)C21CC1
InChIInChI=1S/C15H18O4/c1-3-4-10-12(17)9-5-6-11(16)15(10,13(18)19-2)14(9)7-8-14/h3,9-10H,1,4-8H2,2H3/t9-,10+,15-/m0/s1
InChIKeyDHOFTIUHPHOSGG-WMFXKJRFSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

trans-methyl (1R,2S)-1,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 11116480
methyl 2-ethenyl-5-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
CID 24977081
methyl (1R,5R)-3,6-dioxospiro[2-oxabicyclo[3.3.1]nonane-9,1'-cyclopropane]-5-carboxylate
CID 100959868
methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
CID 102576006
dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate
CID 135040675
cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 146260814
methyl (1R,6R,7S)-7-iodo-7-(1-iodoethenyl)-2-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 102520038
methyl (3aR,8aR)-4-methylidene-3-oxo-2,5,6,7,8,8a-hexahydro-1H-azulene-3a-carboxylate
CID 101410562
methyl 2-ethyl-1-methyl-6-prop-2-enylcyclohexane-1-carboxylate
CID 139497861
methyl 1-prop-2-enylcyclohexane-1-carboxylate
CID 10932067
methyl 7-prop-2-enylbicyclo[2.2.1]heptane-7-carboxylate
CID 45098783
dimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate
CID 101411624

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate?
The IUPAC name of methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate (CID 10587555) is methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate.
What is the SMILES notation for methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate?
The canonical SMILES for methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate is C=CC[C@@H]1C(=O)[C@@H]2CCC(=O)[C@@]1(C(=O)OC)C21CC1.
What is the InChIKey of methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate?
The InChIKey is DHOFTIUHPHOSGG-WMFXKJRFSA-N. The full InChI is InChI=1S/C15H18O4/c1-3-4-10-12(17)9-5-6-11(16)15(10,13(18)19-2)14(9)7-8-14/h3,9-10H,1,4-8H2,2H3/t9-,10+,15-/m0/s1.
What are the key properties of methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate?
methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,7S)-2,6-dioxo-7-prop-2-enylspiro[bicyclo[3.2.1]octane-8,1'-cyclopropane]-1-carboxylate is sourced from PubChem (CID 10587555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).