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

C14H16O7 — CID 101335200

IUPACmethyl (4'aS,5'S,8'aS)-5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CCC3(OCCO3)[C@@H]1C(=O)C=C[C@@H]2O
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/t9-,11-,14-/m0/s1
InChIKeyJRPLKDZNXKLGJE-CHIMOYNISA-N
MW296.27 g/mol
LogP-0.63
Rot. Bonds1

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

methyl (4'aS,5'S,8'aS)-5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate (PubChem CID 101335200) has the molecular formula C14H16O7 and a molecular weight of 296.27 g/mol. Its IUPAC name is methyl (4'aS,5'S,8'aS)-5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate.

Molecular Properties

Compound Namemethyl (4'aS,5'S,8'aS)-5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate
PubChem CID101335200
Molecular FormulaC14H16O7
Molecular Weight296.27 g/mol
Exact Mass296.09
IUPAC Namemethyl (4'aS,5'S,8'aS)-5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate
SMILESCOC(=O)[C@@]12C(=O)CCC3(OCCO3)[C@@H]1C(=O)C=C[C@@H]2O
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/t9-,11-,14-/m0/s1
InChIKeyJRPLKDZNXKLGJE-CHIMOYNISA-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 (4'aS,5'S,8'aS)-5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4'aS,5'S,8'aS)-5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate?
The IUPAC name of methyl (4'aS,5'S,8'aS)-5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate (CID 101335200) is methyl (4'aS,5'S,8'aS)-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 (4'aS,5'S,8'aS)-5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate?
The canonical SMILES for methyl (4'aS,5'S,8'aS)-5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate is COC(=O)[C@@]12C(=O)CCC3(OCCO3)[C@@H]1C(=O)C=C[C@@H]2O.
What is the InChIKey of methyl (4'aS,5'S,8'aS)-5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate?
The InChIKey is JRPLKDZNXKLGJE-CHIMOYNISA-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/t9-,11-,14-/m0/s1.
What are the key properties of methyl (4'aS,5'S,8'aS)-5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate?
methyl (4'aS,5'S,8'aS)-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 (4'aS,5'S,8'aS)-5'-hydroxy-4',8'-dioxospiro[1,3-dioxolane-2,1'-2,3,5,8a-tetrahydronaphthalene]-4'a-carboxylate is sourced from PubChem (CID 101335200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).