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

C26H24O7 — CID 11419500

IUPACmethyl (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
SMILESCOC(=O)[C@@]12C(=O)CCC3(O[C@@H](c4ccccc4)[C@H](c4ccccc4)O3)[C@@H]1C(=O)C=C[C@H]2O
InChIInChI=1S/C26H24O7/c1-31-24(30)26-19(28)13-12-18(27)23(26)25(15-14-20(26)29)32-21(16-8-4-2-5-9-16)22(33-25)17-10-6-3-7-11-17/h2-13,19,21-23,28H,14-15H2,1H3/t19-,21+,22+,23+,26+/m1/s1
InChIKeyLZWCKHDFVNNDMA-KHSUQFHWSA-N
MW448.47 g/mol
LogP2.85
Rot. Bonds3

About 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

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 (PubChem CID 11419500) has the molecular formula C26H24O7 and a molecular weight of 448.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11419500
Molecular FormulaC26H24O7
Molecular Weight448.47 g/mol
Exact Mass448.15
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]12C(=O)CCC3(O[C@@H](c4ccccc4)[C@H](c4ccccc4)O3)[C@@H]1C(=O)C=C[C@H]2O
InChIInChI=1S/C26H24O7/c1-31-24(30)26-19(28)13-12-18(27)23(26)25(15-14-20(26)29)32-21(16-8-4-2-5-9-16)22(33-25)17-10-6-3-7-11-17/h2-13,19,21-23,28H,14-15H2,1H3/t19-,21+,22+,23+,26+/m1/s1
InChIKeyLZWCKHDFVNNDMA-KHSUQFHWSA-N
XLogP2.85
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12C(=O)CCC3(O[C@@H](c4ccccc4)[C@H](c4ccccc4)O3)[C@@H]1C(=O)C=C[C@H]2O.
What is the InChIKey of 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?
The InChIKey is LZWCKHDFVNNDMA-KHSUQFHWSA-N. The full InChI is InChI=1S/C26H24O7/c1-31-24(30)26-19(28)13-12-18(27)23(26)25(15-14-20(26)29)32-21(16-8-4-2-5-9-16)22(33-25)17-10-6-3-7-11-17/h2-13,19,21-23,28H,14-15H2,1H3/t19-,21+,22+,23+,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 448.47 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11419500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).