methyl 9'-hydroxy-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate

C14H20O5 — CID 5250545

IUPACmethyl 9'-hydroxy-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
SMILESCOC(=O)C12CC(C)=CC(CC3(C1)OCCO3)C2O
InChIInChI=1S/C14H20O5/c1-9-5-10-7-14(18-3-4-19-14)8-13(6-9,11(10)15)12(16)17-2/h5,10-11,15H,3-4,6-8H2,1-2H3
InChIKeyWVEGMYVKMLTBPA-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.01
Rot. Bonds1

About methyl 9'-hydroxy-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate

methyl 9'-hydroxy-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate (PubChem CID 5250545) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 9'-hydroxy-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 9'-hydroxy-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
PubChem CID5250545
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl 9'-hydroxy-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
SMILESCOC(=O)C12CC(C)=CC(CC3(C1)OCCO3)C2O
InChIInChI=1S/C14H20O5/c1-9-5-10-7-14(18-3-4-19-14)8-13(6-9,11(10)15)12(16)17-2/h5,10-11,15H,3-4,6-8H2,1-2H3
InChIKeyWVEGMYVKMLTBPA-UHFFFAOYSA-N
XLogP1.01
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 9'-hydroxy-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate?
The IUPAC name of methyl 9'-hydroxy-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate (CID 5250545) is methyl 9'-hydroxy-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate.
What is the SMILES notation for methyl 9'-hydroxy-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate?
The canonical SMILES for methyl 9'-hydroxy-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate is COC(=O)C12CC(C)=CC(CC3(C1)OCCO3)C2O.
What is the InChIKey of methyl 9'-hydroxy-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate?
The InChIKey is WVEGMYVKMLTBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-9-5-10-7-14(18-3-4-19-14)8-13(6-9,11(10)15)12(16)17-2/h5,10-11,15H,3-4,6-8H2,1-2H3.
What are the key properties of methyl 9'-hydroxy-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate?
methyl 9'-hydroxy-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9'-hydroxy-3'-methylspiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate is sourced from PubChem (CID 5250545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).