methyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate

C14H16O7 — CID 5250052

IUPACmethyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate
SMILESCOC(=O)C12C(=O)CCC3(OCCO3)C1C(=O)C=CC2O
InChIInChI=1S/C14H16O7/c1-19-12(18)14-9(16)3-2-8(15)11(14)13(5-4-10(14)17)20-6-7-21-13/h2-3,9,11,16H,4-7H2,1H3
InChIKeyJRPLKDZNXKLGJE-UHFFFAOYSA-N
MW296.27 g/mol
LogP-0.63
Rot. Bonds1

About methyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate

methyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate (PubChem CID 5250052) has the molecular formula C14H16O7 and a molecular weight of 296.27 g/mol. Its IUPAC name is methyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate.

Molecular Properties

Compound Namemethyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate
PubChem CID5250052
Molecular FormulaC14H16O7
Molecular Weight296.27 g/mol
Exact Mass296.09
IUPAC Namemethyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate
SMILESCOC(=O)C12C(=O)CCC3(OCCO3)C1C(=O)C=CC2O
InChIInChI=1S/C14H16O7/c1-19-12(18)14-9(16)3-2-8(15)11(14)13(5-4-10(14)17)20-6-7-21-13/h2-3,9,11,16H,4-7H2,1H3
InChIKeyJRPLKDZNXKLGJE-UHFFFAOYSA-N
XLogP-0.63
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4S,4'aS,5S,5'R,8'aS)-5'-hydroxy-4',8'-dioxo-4,5-diphenylspiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate
CID 11419500
methyl (5aR,8aR)-8a-methyl-6-oxo-3,4,7,8-tetrahydro-2H-cyclopenta[b][1,4]dioxepine-5a-carboxylate
CID 10513530
methyl 3-oxo-4-prop-1-en-2-yl-1,2,4,6a-tetrahydropentalene-3a-carboxylate
CID 14023134
dimethyl (7Z)-6-methyl-3,6-dihydro-2H-1,4-dioxocine-5,5-dicarboxylate
CID 10824174
methyl 8',8'-dimethyl-7'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6-tetrahydronaphthalene]-4'a-carboxylate
CID 23631609
(6R,7S)-6,7-dimethyl-7-(2-oxopropyl)-1,4-dioxaspiro[4.5]decan-8-one
CID 11075566
dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 727231
methyl (8-oxo-1,4-dioxaspiro[4.5]decan-7-yl) carbonate
CID 134867325
dimethyl (1R,3R,6R,8R)-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-2,7-dicarboxylate
CID 98156668
(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
CID 11389748
methyl (3'aR,4'S,7'R,7'aS)-7'-acetyloxy-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,4,5,7,7a-hexahydro-2H-indene]-4'-carboxylate
CID 11823094
dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate
CID 44515190

Frequently Asked Questions

What is the IUPAC name of methyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate?
The IUPAC name of methyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate (CID 5250052) is methyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate.
What is the SMILES notation for methyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate?
The canonical SMILES for methyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate is COC(=O)C12C(=O)CCC3(OCCO3)C1C(=O)C=CC2O.
What is the InChIKey of methyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate?
The InChIKey is JRPLKDZNXKLGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O7/c1-19-12(18)14-9(16)3-2-8(15)11(14)13(5-4-10(14)17)20-6-7-21-13/h2-3,9,11,16H,4-7H2,1H3.
What are the key properties of methyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate?
methyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate has a molecular weight of 296.27 g/mol, XLogP of -0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate is sourced from PubChem (CID 5250052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).