methyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate

C25H26O5 — CID 15433275

IUPACmethyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESC=C[C@@]1(C)C(C(=O)OC)C(=O)CCC12O[C@@H](c1ccccc1)[C@H](c1ccccc1)O2
InChIInChI=1S/C25H26O5/c1-4-24(2)20(23(27)28-3)19(26)15-16-25(24)29-21(17-11-7-5-8-12-17)22(30-25)18-13-9-6-10-14-18/h4-14,20-22H,1,15-16H2,2-3H3/t20?,21-,22-,24-/m0/s1
InChIKeyRSAHBYSGDJEEAY-HVUHPCARSA-N
MW406.48 g/mol
LogP4.56
Rot. Bonds4

About methyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate

methyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate (PubChem CID 15433275) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
PubChem CID15433275
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Namemethyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
SMILESC=C[C@@]1(C)C(C(=O)OC)C(=O)CCC12O[C@@H](c1ccccc1)[C@H](c1ccccc1)O2
InChIInChI=1S/C25H26O5/c1-4-24(2)20(23(27)28-3)19(26)15-16-25(24)29-21(17-11-7-5-8-12-17)22(30-25)18-13-9-6-10-14-18/h4-14,20-22H,1,15-16H2,2-3H3/t20?,21-,22-,24-/m0/s1
InChIKeyRSAHBYSGDJEEAY-HVUHPCARSA-N
XLogP4.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane-8-carboxylate
CID 137392124
methyl 5-methyl-2-oxo-5-phenylcyclohexane-1-carboxylate
CID 15701403
methyl (2R,3S,5R)-5-tert-butyl-2-phenyl-5-propa-1,2-dienyloxolane-3-carboxylate
CID 23253705
trans-methyl (2S,3R)-2-ethenyl-2,3-dimethyl-6-oxocyclohexane-1-carboxylate
CID 11651394
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
methyl 5-phenyl-1-oxaspiro[2.3]hexane-2-carboxylate
CID 165444368
methyl (1R,2S,3R,4S)-2-ethenyl-1-hydroxy-3-methyl-4-phenylcyclopentane-1-carboxylate
CID 86276435
methyl 5-(2-fluorophenyl)-5-methyl-2-oxocyclohexane-1-carboxylate
CID 59030648
methyl (4R,5R)-2,2-diethyl-5-phenyl-1,3-dioxolane-4-carboxylate
CID 175002789
methyl 3,3,11,11-tetramethyl-9-methylidene-1,5-dioxaspiro[5.5]undecane-10-carboxylate
CID 102007340
methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate
CID 11265546
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The IUPAC name of methyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate (CID 15433275) is methyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for methyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for methyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate is C=C[C@@]1(C)C(C(=O)OC)C(=O)CCC12O[C@@H](c1ccccc1)[C@H](c1ccccc1)O2.
What is the InChIKey of methyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate?
The InChIKey is RSAHBYSGDJEEAY-HVUHPCARSA-N. The full InChI is InChI=1S/C25H26O5/c1-4-24(2)20(23(27)28-3)19(26)15-16-25(24)29-21(17-11-7-5-8-12-17)22(30-25)18-13-9-6-10-14-18/h4-14,20-22H,1,15-16H2,2-3H3/t20?,21-,22-,24-/m0/s1.
What are the key properties of methyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate?
methyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,6S)-6-ethenyl-6-methyl-8-oxo-2,3-diphenyl-1,4-dioxaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 15433275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).