(5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one

C15H14O4S — CID 132536535

IUPAC(5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one
SMILESCC(=O)[C@H]1[C@H](c2cccs2)c2occc2C(=O)[C@]1(C)O
InChIInChI=1S/C15H14O4S/c1-8(16)12-11(10-4-3-7-20-10)13-9(5-6-19-13)14(17)15(12,2)18/h3-7,11-12,18H,1-2H3/t11-,12-,15+/m0/s1
InChIKeyKSDCUUDOJMAWHV-SLEUVZQESA-N
MW290.34 g/mol
LogP2.63
Rot. Bonds2

About (5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one

(5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one (PubChem CID 132536535) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is (5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name(5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one
PubChem CID132536535
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name(5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one
SMILESCC(=O)[C@H]1[C@H](c2cccs2)c2occc2C(=O)[C@]1(C)O
InChIInChI=1S/C15H14O4S/c1-8(16)12-11(10-4-3-7-20-10)13-9(5-6-19-13)14(17)15(12,2)18/h3-7,11-12,18H,1-2H3/t11-,12-,15+/m0/s1
InChIKeyKSDCUUDOJMAWHV-SLEUVZQESA-N
XLogP2.63
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5R,6S)-5-acetyl-4-hydroxy-6-thiophen-2-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7125696
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CID 123672356
(3R,4R)-3-hydroxy-3-methyl-4-thiophen-2-ylazetidin-2-one
CID 10749971
1-[(3R)-5-methyl-3-thiophen-2-yl-2,3-dihydrofuran-4-yl]ethanone
CID 125480207
ethyl (2R,4S,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate
CID 135069862
ethyl (2R,4R,5S)-4-methyl-2,5-dithiophen-2-yl-1,3-dioxolane-4-carboxylate
CID 24806511
(4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one
CID 101204695
(1R,2R,3S,3aR,9bS)-9b-hydroxy-2,3-dithiophen-2-ylspiro[2,3,3a,4-tetrahydrocyclopenta[c]chromene-1,3'-2H-chromene]-4'-one
CID 102325757
(2S,3S)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034970
[(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone
CID 101058523
(2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034968
1-(2,2-dimethyl-3-thiophen-2-ylcyclopropyl)-N-methylmethanamine
CID 130488737

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one?
The IUPAC name of (5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one (CID 132536535) is (5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for (5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for (5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one is CC(=O)[C@H]1[C@H](c2cccs2)c2occc2C(=O)[C@]1(C)O.
What is the InChIKey of (5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one?
The InChIKey is KSDCUUDOJMAWHV-SLEUVZQESA-N. The full InChI is InChI=1S/C15H14O4S/c1-8(16)12-11(10-4-3-7-20-10)13-9(5-6-19-13)14(17)15(12,2)18/h3-7,11-12,18H,1-2H3/t11-,12-,15+/m0/s1.
What are the key properties of (5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one?
(5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one has a molecular weight of 290.34 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-6-acetyl-5-hydroxy-5-methyl-7-thiophen-2-yl-6,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 132536535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).