(3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone

C30H30O11S2 — CID 158701668

IUPAC(3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone
SMILESCOc1ccc(C(=O)c2sccc2O)cc1.COc1ccc(C(=O)c2sccc2OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C18H20O8S.C12H10O3S/c1-24-10-4-2-9(3-5-10)13(20)17-11(6-7-27-17)25-18-16(23)15(22)14(21)12(8-19)26-18;1-15-9-4-2-8(3-5-9)11(14)12-10(13)6-7-16-12/h2-7,12,14-16,18-19,21-23H,8H2,1H3;2-7,13H,1H3
InChIKeyIHPRSFONERQFOI-UHFFFAOYSA-N
MW630.69 g/mol
LogP2.86
Rot. Bonds9

About (3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone

(3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone (PubChem CID 158701668) has the molecular formula C30H30O11S2 and a molecular weight of 630.69 g/mol. Its IUPAC name is (3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone
PubChem CID158701668
Molecular FormulaC30H30O11S2
Molecular Weight630.69 g/mol
Exact Mass630.12
IUPAC Name(3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone
SMILESCOc1ccc(C(=O)c2sccc2O)cc1.COc1ccc(C(=O)c2sccc2OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C18H20O8S.C12H10O3S/c1-24-10-4-2-9(3-5-10)13(20)17-11(6-7-27-17)25-18-16(23)15(22)14(21)12(8-19)26-18;1-15-9-4-2-8(3-5-9)11(14)12-10(13)6-7-16-12/h2-7,12,14-16,18-19,21-23H,8H2,1H3;2-7,13H,1H3
InChIKeyIHPRSFONERQFOI-UHFFFAOYSA-N
XLogP2.86
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Analyze (3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone with MolForge

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Related Compounds

1-(4-methoxyphenyl)-3-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one
CID 68739070
[2-hydroxy-4-methoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-(4-hydroxyphenyl)methanone
CID 102522871
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(E)-3-(4-methoxyphenyl)-1-[3-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxythiophen-2-yl]prop-2-en-1-one
CID 89229150
[3,4,5-triacetyloxy-6-[2-(4-methoxybenzoyl)thiophen-3-yl]oxyoxan-2-yl]methyl acetate
CID 21045300
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 163066711
(4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068335
3-thiophen-3-yl-1-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]propan-1-one
CID 21045297

Frequently Asked Questions

What is the IUPAC name of (3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone?
The IUPAC name of (3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone (CID 158701668) is (3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone.
What is the SMILES notation for (3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone?
The canonical SMILES for (3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone is COc1ccc(C(=O)c2sccc2O)cc1.COc1ccc(C(=O)c2sccc2OC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of (3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone?
The InChIKey is IHPRSFONERQFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O8S.C12H10O3S/c1-24-10-4-2-9(3-5-10)13(20)17-11(6-7-27-17)25-18-16(23)15(22)14(21)12(8-19)26-18;1-15-9-4-2-8(3-5-9)11(14)12-10(13)6-7-16-12/h2-7,12,14-16,18-19,21-23H,8H2,1H3;2-7,13H,1H3.
What are the key properties of (3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone?
(3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone has a molecular weight of 630.69 g/mol, XLogP of 2.86, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxythiophen-2-yl)-(4-methoxyphenyl)methanone;(4-methoxyphenyl)-[3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxythiophen-2-yl]methanone is sourced from PubChem (CID 158701668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).