(4R,5S)-4-(furan-2-yl)-3-methylidene-5-thiophen-2-yloxolan-2-one

C13H10O3S — CID 12023515

IUPAC(4R,5S)-4-(furan-2-yl)-3-methylidene-5-thiophen-2-yloxolan-2-one
SMILESC=C1C(=O)O[C@H](c2cccs2)[C@@H]1c1ccco1
InChIInChI=1S/C13H10O3S/c1-8-11(9-4-2-6-15-9)12(16-13(8)14)10-5-3-7-17-10/h2-7,11-12H,1H2/t11-,12+/m0/s1
InChIKeyYFVLEFPZQHSBGP-NWDGAFQWSA-N
MW246.29 g/mol
LogP3.28
Rot. Bonds2

About (4R,5S)-4-(furan-2-yl)-3-methylidene-5-thiophen-2-yloxolan-2-one

(4R,5S)-4-(furan-2-yl)-3-methylidene-5-thiophen-2-yloxolan-2-one (PubChem CID 12023515) has the molecular formula C13H10O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is (4R,5S)-4-(furan-2-yl)-3-methylidene-5-thiophen-2-yloxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-(furan-2-yl)-3-methylidene-5-thiophen-2-yloxolan-2-one
PubChem CID12023515
Molecular FormulaC13H10O3S
Molecular Weight246.29 g/mol
Exact Mass246.04
IUPAC Name(4R,5S)-4-(furan-2-yl)-3-methylidene-5-thiophen-2-yloxolan-2-one
SMILESC=C1C(=O)O[C@H](c2cccs2)[C@@H]1c1ccco1
InChIInChI=1S/C13H10O3S/c1-8-11(9-4-2-6-15-9)12(16-13(8)14)10-5-3-7-17-10/h2-7,11-12H,1H2/t11-,12+/m0/s1
InChIKeyYFVLEFPZQHSBGP-NWDGAFQWSA-N
XLogP3.28
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-3-methylidene-4,5-dithiophen-2-yloxolan-2-one
CID 101204695
[(1R,2R,3S,4S)-2-(furan-2-carbonyl)-3,4-dithiophen-2-ylcyclobutyl]-(furan-2-yl)methanone
CID 101058523
(2S,3S)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034970
(2S,3R)-5-oxo-2-thiophen-2-yloxolane-3-carboxylic acid
CID 97034968
[(1R,2S)-2-(furan-2-yl)cyclopropyl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 94215126
(6R,9S)-6-(furan-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7437684
1,4-dithiophen-2-yl-1,2,4,5-tetrahydropyrrolo[3,4-c]pyrrole-3,6-dione
CID 77153151
(5R,6S)-5-bromo-6-thiophen-2-yloxan-2-one
CID 134965227
sodium 3-thiophen-2-yloxirane-2-carboxylate
CID 23697235
2-(furan-2-yl)-1,3-oxathiolan-5-one
CID 139228180
ethyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7449131
3-thiophen-2-yloxirane-2-carbonitrile
CID 130405464

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(furan-2-yl)-3-methylidene-5-thiophen-2-yloxolan-2-one?
The IUPAC name of (4R,5S)-4-(furan-2-yl)-3-methylidene-5-thiophen-2-yloxolan-2-one (CID 12023515) is (4R,5S)-4-(furan-2-yl)-3-methylidene-5-thiophen-2-yloxolan-2-one.
What is the SMILES notation for (4R,5S)-4-(furan-2-yl)-3-methylidene-5-thiophen-2-yloxolan-2-one?
The canonical SMILES for (4R,5S)-4-(furan-2-yl)-3-methylidene-5-thiophen-2-yloxolan-2-one is C=C1C(=O)O[C@H](c2cccs2)[C@@H]1c1ccco1.
What is the InChIKey of (4R,5S)-4-(furan-2-yl)-3-methylidene-5-thiophen-2-yloxolan-2-one?
The InChIKey is YFVLEFPZQHSBGP-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H10O3S/c1-8-11(9-4-2-6-15-9)12(16-13(8)14)10-5-3-7-17-10/h2-7,11-12H,1H2/t11-,12+/m0/s1.
What are the key properties of (4R,5S)-4-(furan-2-yl)-3-methylidene-5-thiophen-2-yloxolan-2-one?
(4R,5S)-4-(furan-2-yl)-3-methylidene-5-thiophen-2-yloxolan-2-one has a molecular weight of 246.29 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(furan-2-yl)-3-methylidene-5-thiophen-2-yloxolan-2-one is sourced from PubChem (CID 12023515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).