methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate

C13H18O5 — CID 134897786

IUPACmethyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@@H](OC)C2C1C21OCCCO1
InChIInChI=1S/C13H18O5/c1-15-9-5-4-8(12(14)16-2)10-11(9)13(10)17-6-3-7-18-13/h4-5,8-11H,3,6-7H2,1-2H3/t8-,9+,10?,11?/m0/s1
InChIKeyVRFQEBPLEIYHNP-IZUQBHJASA-N
MW254.28 g/mol
LogP0.74
Rot. Bonds2

About methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate

methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate (PubChem CID 134897786) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate
PubChem CID134897786
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@@H](OC)C2C1C21OCCCO1
InChIInChI=1S/C13H18O5/c1-15-9-5-4-8(12(14)16-2)10-11(9)13(10)17-6-3-7-18-13/h4-5,8-11H,3,6-7H2,1-2H3/t8-,9+,10?,11?/m0/s1
InChIKeyVRFQEBPLEIYHNP-IZUQBHJASA-N
XLogP0.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate
CID 10454721
[(1S,2E,4S,6Z,9Z)-1-acetyloxy-1-[(1S,2S)-2-[(2R)-6-oxooxan-2-yl]cyclopropyl]dodeca-2,6,9-trien-4-yl] acetate
CID 10454722
Ethyl 1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate
CID 69624480
7-(Methoxymethoxy)-1a-methyl-1,3a,7a,7b-tetrahydrocyclopropa[c]chromen-2-one
CID 130446694
ethyl (1S,1aR,7bR)-1,1a,2,3a,7a,7b-hexahydrocyclopropa[c]chromene-1-carboxylate
CID 143075353
(1S,3S,7R,8S,10S)-10-methyl-4-methylidene-6,16,18-trioxatetracyclo[12.4.0.03,7.08,10]octadec-13-ene-5,17-dione
CID 169192162
methyl (2R,3S,3aS,7aS)-spiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-2,2'-oxane]-3-carboxylate
CID 11021383
[(2R,3R,4R,5S,6R,8R,9S)-9-ethyl-3,5,8-trimethyl-2-[(2R)-1-oxopropan-2-yl]-1,7-dioxaspiro[5.5]undec-10-en-4-yl] acetate
CID 11405002
ethyl (3aR,5aR,6R,6aS,6bS)-2,2-dimethyl-5a,6,6a,6b-tetrahydro-3aH-cyclopropa[g][1,3]benzodioxole-6-carboxylate
CID 14714181
Ethyl 4-acetyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate
CID 15062310
[(2E,6Z)-1-acetyloxy-1-[(1S,2S)-2-(6-oxooxan-2-yl)cyclopropyl]dodeca-2,6-dien-4-yl] acetate
CID 21674087
(3S,4S,5S)-3-[(2S,3R,5S,6R,7S)-3,5-diacetyloxy-7-methoxy-8-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]-6-methyloctan-2-yl]-5-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-4-methylheptanedioate
CID 57362385

Frequently Asked Questions

What is the IUPAC name of methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate?
The IUPAC name of methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate (CID 134897786) is methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate.
What is the SMILES notation for methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate?
The canonical SMILES for methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate is COC(=O)[C@H]1C=C[C@@H](OC)C2C1C21OCCCO1.
What is the InChIKey of methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate?
The InChIKey is VRFQEBPLEIYHNP-IZUQBHJASA-N. The full InChI is InChI=1S/C13H18O5/c1-15-9-5-4-8(12(14)16-2)10-11(9)13(10)17-6-3-7-18-13/h4-5,8-11H,3,6-7H2,1-2H3/t8-,9+,10?,11?/m0/s1.
What are the key properties of methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate?
methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'S,5'R)-5'-methoxyspiro[1,3-dioxane-2,7'-bicyclo[4.1.0]hept-3-ene]-2'-carboxylate is sourced from PubChem (CID 134897786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).