methyl (1R,2'S,3S,4R,7S)-7-ethenyl-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate

C16H22O4 — CID 11208195

IUPACmethyl (1R,2'S,3S,4R,7S)-7-ethenyl-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate
SMILESC=C[C@H]1[C@H]2CC[C@]1(C(=O)OC)C(=O)[C@@]21CCC[C@@H]1OC
InChIInChI=1S/C16H22O4/c1-4-10-11-7-9-16(10,14(18)20-3)13(17)15(11)8-5-6-12(15)19-2/h4,10-12H,1,5-9H2,2-3H3/t10-,11+,12-,15-,16+/m0/s1
InChIKeyGDJZABFFVNVPLD-WORXLNIRSA-N
MW278.35 g/mol
LogP2.13
Rot. Bonds3

About methyl (1R,2'S,3S,4R,7S)-7-ethenyl-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate

methyl (1R,2'S,3S,4R,7S)-7-ethenyl-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate (PubChem CID 11208195) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (1R,2'S,3S,4R,7S)-7-ethenyl-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2'S,3S,4R,7S)-7-ethenyl-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate
PubChem CID11208195
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl (1R,2'S,3S,4R,7S)-7-ethenyl-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate
SMILESC=C[C@H]1[C@H]2CC[C@]1(C(=O)OC)C(=O)[C@@]21CCC[C@@H]1OC
InChIInChI=1S/C16H22O4/c1-4-10-11-7-9-16(10,14(18)20-3)13(17)15(11)8-5-6-12(15)19-2/h4,10-12H,1,5-9H2,2-3H3/t10-,11+,12-,15-,16+/m0/s1
InChIKeyGDJZABFFVNVPLD-WORXLNIRSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.13
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

methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
CID 10108506
(3R,3aR,7aR)-3-(1,1-Dimethylethoxy)octahydro-3a-methyl-6-oxo-5-(3-oxo-7-octen-1-yl)-1H-indene-5-carboxylic acid, methyl ester
CID 131735722
methyl (4S,5S,6R)-4-methoxy-10-oxo-6-[(E)-prop-1-enyl]spiro[4.5]decane-9-carboxylate
CID 11300480
[(1R,2R,2'S,3S,4R,7S)-7-ethenyl-1-formyl-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate
CID 11312385
[(1S,2S,2'S,3S,4R,7S)-7-ethenyl-1-[(S)-hydroxy-[(1R)-2-oxocyclopentyl]methyl]-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-yl] acetate
CID 11360892
methyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate
CID 11416770
methyl (4S,5S,6R)-4-methoxy-6-[(E)-oct-1-enyl]-10-oxospiro[4.5]decane-9-carboxylate
CID 11450961
methyl (3S,3aS,7aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(3-oxooct-7-enyl)-1,2,3,4,7,7a-hexahydroindene-5-carboxylate
CID 49782290
diethyl (1R,2R,4S)-2-ethenyl-7-oxobicyclo[2.2.1]heptane-1,4-dicarboxylate
CID 101163869
methyl (1S,2'S,3S,4S,7R)-7-[(Z)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate
CID 177456302

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2'S,3S,4R,7S)-7-ethenyl-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate?
The IUPAC name of methyl (1R,2'S,3S,4R,7S)-7-ethenyl-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate (CID 11208195) is methyl (1R,2'S,3S,4R,7S)-7-ethenyl-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate.
What is the SMILES notation for methyl (1R,2'S,3S,4R,7S)-7-ethenyl-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate?
The canonical SMILES for methyl (1R,2'S,3S,4R,7S)-7-ethenyl-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate is C=C[C@H]1[C@H]2CC[C@]1(C(=O)OC)C(=O)[C@@]21CCC[C@@H]1OC.
What is the InChIKey of methyl (1R,2'S,3S,4R,7S)-7-ethenyl-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate?
The InChIKey is GDJZABFFVNVPLD-WORXLNIRSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-10-11-7-9-16(10,14(18)20-3)13(17)15(11)8-5-6-12(15)19-2/h4,10-12H,1,5-9H2,2-3H3/t10-,11+,12-,15-,16+/m0/s1.
What are the key properties of methyl (1R,2'S,3S,4R,7S)-7-ethenyl-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate?
methyl (1R,2'S,3S,4R,7S)-7-ethenyl-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2'S,3S,4R,7S)-7-ethenyl-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate is sourced from PubChem (CID 11208195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).