spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid

C10H12O4 — CID 14381790

IUPACspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid
SMILESO=C(O)C1=CC2CC1C1(C2)OCCO1
InChIInChI=1S/C10H12O4/c11-9(12)7-3-6-4-8(7)10(5-6)13-1-2-14-10/h3,6,8H,1-2,4-5H2,(H,11,12)
InChIKeyMVJNNLQETKOUME-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.78
Rot. Bonds1

About spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid

spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid (PubChem CID 14381790) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid
PubChem CID14381790
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namespiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid
SMILESO=C(O)C1=CC2CC1C1(C2)OCCO1
InChIInChI=1S/C10H12O4/c11-9(12)7-3-6-4-8(7)10(5-6)13-1-2-14-10/h3,6,8H,1-2,4-5H2,(H,11,12)
InChIKeyMVJNNLQETKOUME-UHFFFAOYSA-N
XLogP0.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid
CID 76763873
8-methyl-1,4-dioxa-8-azaspiro[4.5]decane-6-carboxylic acid
CID 83819350
(9R)-6-methyl-1,4-dioxaspiro[4.5]decane-9-carboxylic acid
CID 130642210
spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-2'-ol
CID 163665577
(1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one
CID 131162623
[(2'S,6'aS)-spiro[1,3-dioxolane-2,6'-2,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]methyl acetate
CID 162411448
(1'S,4'R,5'R,7'R)-5'-chlorospiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-7'-carboxylic acid
CID 7057948
(1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid
CID 90658352
(1R,4aR,6aR,9aR)-1-hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid
CID 100552845
1,5-dimethyltricyclo[3.3.0.02,8]octa-3,6-diene-3,7-dicarboxylic acid
CID 101162361
methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate
CID 10879575
methyl 2'-oxospiro[1,3-dioxolane-2,5'-bicyclo[4.1.0]heptane]-3'-carboxylate
CID 118298660

Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid?
The IUPAC name of spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid (CID 14381790) is spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid.
What is the SMILES notation for spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid?
The canonical SMILES for spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid is O=C(O)C1=CC2CC1C1(C2)OCCO1.
What is the InChIKey of spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid?
The InChIKey is MVJNNLQETKOUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c11-9(12)7-3-6-4-8(7)10(5-6)13-1-2-14-10/h3,6,8H,1-2,4-5H2,(H,11,12).
What are the key properties of spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid?
spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid is sourced from PubChem (CID 14381790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).