(2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H26O5S — CID 53472875

IUPAC(2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2C)cc1
InChIInChI=1S/C20H26O5S/c1-3-12-4-6-13(7-5-12)8-14-9-16(26-11(14)2)20-19(24)18(23)17(22)15(10-21)25-20/h4-7,9,15,17-24H,3,8,10H2,1-2H3/t15-,17-,18+,19-,20+/m1/s1
InChIKeyMRXINNQXKCQZPZ-PKOFMYQESA-N
MW378.49 g/mol
LogP1.72
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53472875) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53472875
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2C)cc1
InChIInChI=1S/C20H26O5S/c1-3-12-4-6-13(7-5-12)8-14-9-16(26-11(14)2)20-19(24)18(23)17(22)15(10-21)25-20/h4-7,9,15,17-24H,3,8,10H2,1-2H3/t15-,17-,18+,19-,20+/m1/s1
InChIKeyMRXINNQXKCQZPZ-PKOFMYQESA-N
XLogP1.72
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56659941
(2R,3R,4S,5S)-2-[5-chloro-4-[(4-methoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 149372509
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-[(4-methoxyphenyl)methyl]-4-methylthiophen-2-yl]oxane-3,4,5-triol
CID 56673700
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-ethynylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139468409
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927885
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylphenyl)methyl]-5-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89260911
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-6-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10293636
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-7-[(4-propylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
CID 135377313
(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122524640
(3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71017732

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53472875) is (2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2C)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MRXINNQXKCQZPZ-PKOFMYQESA-N. The full InChI is InChI=1S/C20H26O5S/c1-3-12-4-6-13(7-5-12)8-14-9-16(26-11(14)2)20-19(24)18(23)17(22)15(10-21)25-20/h4-7,9,15,17-24H,3,8,10H2,1-2H3/t15-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 378.49 g/mol, XLogP of 1.72, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53472875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).