3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one

C24H24O8S — CID 69201931

IUPAC3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one
SMILESCc1cc(O)c(C(=O)C=Cc2ccc3occc3c2)c(O[C@H]2S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C24H24O8S/c1-12-8-16(27)20(15(26)4-2-13-3-5-17-14(10-13)6-7-31-17)18(9-12)32-24-23(30)22(29)21(28)19(11-25)33-24/h2-10,19,21-25,27-30H,11H2,1H3/t19-,21+,22-,23+,24-/m0/s1
InChIKeyRTRVTXWRBYYKBR-IBXSQZDTSA-N
MW472.52 g/mol
LogP2.24
Rot. Bonds6

About 3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one

3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one (PubChem CID 69201931) has the molecular formula C24H24O8S and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one
PubChem CID69201931
Molecular FormulaC24H24O8S
Molecular Weight472.52 g/mol
Exact Mass472.12
IUPAC Name3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one
SMILESCc1cc(O)c(C(=O)C=Cc2ccc3occc3c2)c(O[C@H]2S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C24H24O8S/c1-12-8-16(27)20(15(26)4-2-13-3-5-17-14(10-13)6-7-31-17)18(9-12)32-24-23(30)22(29)21(28)19(11-25)33-24/h2-10,19,21-25,27-30H,11H2,1H3/t19-,21+,22-,23+,24-/m0/s1
InChIKeyRTRVTXWRBYYKBR-IBXSQZDTSA-N
XLogP2.24
TPSA140.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-benzofuran-5-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142655195
3-(1-benzofuran-5-yl)-1-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one
CID 71065680
3-(1-benzofuran-5-yl)-1-[2-[5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-4-methylphenyl]propan-1-one
CID 58981639
(Z)-1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 177423068
[6-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] methyl carbonate
CID 18793840
(E)-3-(1-benzofuran-5-yl)-1-[7-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-8-yl]prop-2-en-1-one
CID 171343287
(E)-1-(2,6-dihydroxy-4-methylphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 89091935
1-[2-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-4-methylphenyl]-3-(1-benzofuran-5-yl)propan-1-one
CID 10553848
[6-[5-[(E)-3-(1-benzofuran-5-yl)prop-2-enoyl]-2-methyl-4-prop-2-enoxyphenyl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 21362377
(E)-1-[2-hydroxy-6-methoxy-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 42607623
(E)-1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 10983454
1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 74817239

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one?
The IUPAC name of 3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one (CID 69201931) is 3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one?
The canonical SMILES for 3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one is Cc1cc(O)c(C(=O)C=Cc2ccc3occc3c2)c(O[C@H]2S[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of 3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one?
The InChIKey is RTRVTXWRBYYKBR-IBXSQZDTSA-N. The full InChI is InChI=1S/C24H24O8S/c1-12-8-16(27)20(15(26)4-2-13-3-5-17-14(10-13)6-7-31-17)18(9-12)32-24-23(30)22(29)21(28)19(11-25)33-24/h2-10,19,21-25,27-30H,11H2,1H3/t19-,21+,22-,23+,24-/m0/s1.
What are the key properties of 3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one?
3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one has a molecular weight of 472.52 g/mol, XLogP of 2.24, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-5-yl)-1-[2-hydroxy-4-methyl-6-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 69201931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).