spiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydroisochromene]-1',3'-dione

C11H14O5 — CID 135082669

IUPACspiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydroisochromene]-1',3'-dione
SMILESO=C1CC2CC3(CCC2C(=O)O1)OCCO3
InChIInChI=1S/C11H14O5/c12-9-5-7-6-11(14-3-4-15-11)2-1-8(7)10(13)16-9/h7-8H,1-6H2
InChIKeyMFRPSHSFMFHETD-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.62
Rot. Bonds

About spiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydroisochromene]-1',3'-dione

spiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydroisochromene]-1',3'-dione (PubChem CID 135082669) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydroisochromene]-1',3'-dione.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydroisochromene]-1',3'-dione
PubChem CID135082669
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namespiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydroisochromene]-1',3'-dione
SMILESO=C1CC2CC3(CCC2C(=O)O1)OCCO3
InChIInChI=1S/C11H14O5/c12-9-5-7-6-11(14-3-4-15-11)2-1-8(7)10(13)16-9/h7-8H,1-6H2
InChIKeyMFRPSHSFMFHETD-UHFFFAOYSA-N
XLogP0.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 11506757
Methyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)acetate
CID 67511443
methyl (1'R,2'R,4'aR,5'R,8'aS)-2',5'-dimethylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene]-1'-carboxylate
CID 162415430
Ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 12561769
ethyl (7S,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 53636147
ethyl (7S,8S)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 53636148
Ethyl 7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 53636149
7-Methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 59299324
Methyl 8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 60016899
cis-7-Butyl-1,4-dioxaspiro[4,5]decane-8-carboxylic acid ethyl ester
CID 67858042
ethyl (7R,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 67858090
Rel-(7S,8R)-7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 68470797

Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydroisochromene]-1',3'-dione?
The IUPAC name of spiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydroisochromene]-1',3'-dione (CID 135082669) is spiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydroisochromene]-1',3'-dione.
What is the SMILES notation for spiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydroisochromene]-1',3'-dione?
The canonical SMILES for spiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydroisochromene]-1',3'-dione is O=C1CC2CC3(CCC2C(=O)O1)OCCO3.
What is the InChIKey of spiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydroisochromene]-1',3'-dione?
The InChIKey is MFRPSHSFMFHETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c12-9-5-7-6-11(14-3-4-15-11)2-1-8(7)10(13)16-9/h7-8H,1-6H2.
What are the key properties of spiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydroisochromene]-1',3'-dione?
spiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydroisochromene]-1',3'-dione has a molecular weight of 226.23 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-2,6'-4,4a,5,7,8,8a-hexahydroisochromene]-1',3'-dione is sourced from PubChem (CID 135082669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).