(1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione

C19H15ClO5S — CID 102478077

IUPAC(1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
SMILESCC1(C)OC(=O)C2(C(=O)O1)[C@H](C(=O)c1cccs1)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClO5S/c1-18(2)24-16(22)19(17(23)25-18)13(10-5-7-11(20)8-6-10)14(19)15(21)12-4-3-9-26-12/h3-9,13-14H,1-2H3/t13-,14+/m1/s1
InChIKeyKMQRVRPGOOGEGV-KGLIPLIRSA-N
MW390.84 g/mol
LogP3.82
Rot. Bonds3

About (1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione

(1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione (PubChem CID 102478077) has the molecular formula C19H15ClO5S and a molecular weight of 390.84 g/mol. Its IUPAC name is (1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione.

Molecular Properties

Compound Name(1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
PubChem CID102478077
Molecular FormulaC19H15ClO5S
Molecular Weight390.84 g/mol
Exact Mass390.03
IUPAC Name(1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
SMILESCC1(C)OC(=O)C2(C(=O)O1)[C@H](C(=O)c1cccs1)[C@H]2c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClO5S/c1-18(2)24-16(22)19(17(23)25-18)13(10-5-7-11(20)8-6-10)14(19)15(21)12-4-3-9-26-12/h3-9,13-14H,1-2H3/t13-,14+/m1/s1
InChIKeyKMQRVRPGOOGEGV-KGLIPLIRSA-N
XLogP3.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-6,6-dimethyl-1-(4-methylphenyl)-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 102478075
(4R,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7126260
[(4S,5R,6R)-6-(4-chlorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 99805939
(3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one
CID 155934347
[(1S,3S)-3-(2-hydroxyphenyl)-2,2-dimethylcyclopropyl]-thiophen-2-ylmethanone
CID 154720984
(1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile
CID 24773509
trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139272
2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one
CID 11265236
3-(4-chlorophenyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 23792226
2-(4-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 3125663
trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139275
(1S,2R,3aR)-7-chloro-2-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
CID 98456182

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione?
The IUPAC name of (1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione (CID 102478077) is (1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione.
What is the SMILES notation for (1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione?
The canonical SMILES for (1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione is CC1(C)OC(=O)C2(C(=O)O1)[C@H](C(=O)c1cccs1)[C@H]2c1ccc(Cl)cc1.
What is the InChIKey of (1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione?
The InChIKey is KMQRVRPGOOGEGV-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H15ClO5S/c1-18(2)24-16(22)19(17(23)25-18)13(10-5-7-11(20)8-6-10)14(19)15(21)12-4-3-9-26-12/h3-9,13-14H,1-2H3/t13-,14+/m1/s1.
What are the key properties of (1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione?
(1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione has a molecular weight of 390.84 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(4-chlorophenyl)-6,6-dimethyl-2-(thiophene-2-carbonyl)-5,7-dioxaspiro[2.5]octane-4,8-dione is sourced from PubChem (CID 102478077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).