dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate

C22H18O7 — CID 102073502

IUPACdimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)OC2(C(=O)c3ccccc3C2=O)[C@H]1C(=O)OC
InChIInChI=1S/C22H18O7/c1-27-20(25)15-16(21(26)28-2)22(29-17(15)12-8-4-3-5-9-12)18(23)13-10-6-7-11-14(13)19(22)24/h3-11,15-17H,1-2H3/t15-,16+,17+/m0/s1
InChIKeyWMOSOPQXBJQBCP-GVDBMIGSSA-N
MW394.38 g/mol
LogP2.15
Rot. Bonds3

About dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate

dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate (PubChem CID 102073502) has the molecular formula C22H18O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate
PubChem CID102073502
Molecular FormulaC22H18O7
Molecular Weight394.38 g/mol
Exact Mass394.11
IUPAC Namedimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)OC2(C(=O)c3ccccc3C2=O)[C@H]1C(=O)OC
InChIInChI=1S/C22H18O7/c1-27-20(25)15-16(21(26)28-2)22(29-17(15)12-8-4-3-5-9-12)18(23)13-10-6-7-11-14(13)19(22)24/h3-11,15-17H,1-2H3/t15-,16+,17+/m0/s1
InChIKeyWMOSOPQXBJQBCP-GVDBMIGSSA-N
XLogP2.15
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate
CID 95989688
methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate
CID 11265546
4'-[(4-acetylphenyl)carbamoyl]-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
CID 10118725
tetramethyl (3R,4S,5S)-5-(4-methoxyphenyl)oxolane-2,2,3,4-tetracarboxylate
CID 6554364
3'-phenylspiro[indene-2,2'-oxirane]-1,3-dione
CID 3142214
4'-(tert-butylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
CID 10206632
methyl (4S,5S)-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
CID 121224065
4'-[(4-acetamidophenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
CID 10166712
1,1-diacetyl-3-phenylspiro[cyclopropane-2,2'-indene]-1',3'-dione
CID 56594318
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
ethyl (4'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate
CID 58715488

Frequently Asked Questions

What is the IUPAC name of dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate?
The IUPAC name of dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate (CID 102073502) is dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate.
What is the SMILES notation for dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate?
The canonical SMILES for dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2)OC2(C(=O)c3ccccc3C2=O)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate?
The InChIKey is WMOSOPQXBJQBCP-GVDBMIGSSA-N. The full InChI is InChI=1S/C22H18O7/c1-27-20(25)15-16(21(26)28-2)22(29-17(15)12-8-4-3-5-9-12)18(23)13-10-6-7-11-14(13)19(22)24/h3-11,15-17H,1-2H3/t15-,16+,17+/m0/s1.
What are the key properties of dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate?
dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate has a molecular weight of 394.38 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3'S,4'S,5'S)-1,3-dioxo-5'-phenylspiro[indene-2,2'-oxolane]-3',4'-dicarboxylate is sourced from PubChem (CID 102073502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).