(3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione

C13H14O4S — CID 165368389

IUPAC(3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione
SMILESC[C@@H]1CC(=O)/C(=C(\O)CCc2cccs2)C(=O)O1
InChIInChI=1S/C13H14O4S/c1-8-7-11(15)12(13(16)17-8)10(14)5-4-9-3-2-6-18-9/h2-3,6,8,14H,4-5,7H2,1H3/b12-10+/t8-/m1/s1
InChIKeyJJYPCLRFJFDACS-VDCRVSPTSA-N
MW266.32 g/mol
LogP2.40
Rot. Bonds3

About (3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione

(3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione (PubChem CID 165368389) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is (3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione.

Molecular Properties

Compound Name(3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione
PubChem CID165368389
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name(3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione
SMILESC[C@@H]1CC(=O)/C(=C(\O)CCc2cccs2)C(=O)O1
InChIInChI=1S/C13H14O4S/c1-8-7-11(15)12(13(16)17-8)10(14)5-4-9-3-2-6-18-9/h2-3,6,8,14H,4-5,7H2,1H3/b12-10+/t8-/m1/s1
InChIKeyJJYPCLRFJFDACS-VDCRVSPTSA-N
XLogP2.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-(1-hydroxybutylidene)-6-methyloxane-2,4-dione
CID 131851967
(5E)-5-hydroxy-5-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]-N,N-di(propan-2-yl)pentanamide
CID 165368401
5-methyl-1-thiophen-2-ylhexan-3-one
CID 63776280
4-methyl-1-(2-thiophen-2-ylethyl)piperidine-2,6-dione
CID 13455297
(2R,6S,9E)-9-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-6-methyl-9-[(6R)-6-methyl-2,4-dioxooxan-3-ylidene]nonanoic acid
CID 54725624
N-[(5S)-5-methyl-4,5-dihydro-1,2-oxazol-3-yl]-4-thiophen-2-ylbutanamide
CID 125136014
N-(4-methylcyclohexyl)-3-thiophen-2-ylpropanamide
CID 78791745
1-cyclobutyl-3-thiophen-2-ylpropan-1-one
CID 64982146
1-[1-(dimethylamino)cycloheptyl]-3-thiophen-2-ylpropan-1-one
CID 79074938
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-thiophen-2-ylpropan-1-one
CID 64982101
1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 110868759
N-(1-methyl-5-oxopyrrolidin-3-yl)-3-thiophen-2-ylpropanamide
CID 110736543

Frequently Asked Questions

What is the IUPAC name of (3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione?
The IUPAC name of (3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione (CID 165368389) is (3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione.
What is the SMILES notation for (3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione?
The canonical SMILES for (3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione is C[C@@H]1CC(=O)/C(=C(\O)CCc2cccs2)C(=O)O1.
What is the InChIKey of (3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione?
The InChIKey is JJYPCLRFJFDACS-VDCRVSPTSA-N. The full InChI is InChI=1S/C13H14O4S/c1-8-7-11(15)12(13(16)17-8)10(14)5-4-9-3-2-6-18-9/h2-3,6,8,14H,4-5,7H2,1H3/b12-10+/t8-/m1/s1.
What are the key properties of (3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione?
(3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione has a molecular weight of 266.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6R)-3-(1-hydroxy-3-thiophen-2-ylpropylidene)-6-methyloxane-2,4-dione is sourced from PubChem (CID 165368389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).