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

C19H26O5S — CID 71057553

IUPAC(3R,5S)-2-[5-[(4-ethylphenyl)methyl]-2,3-dihydrothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(CC2=CCC(C3OC(CO)[C@@H](O)C(O)[C@H]3O)S2)cc1
InChIInChI=1S/C19H26O5S/c1-2-11-3-5-12(6-4-11)9-13-7-8-15(25-13)19-18(23)17(22)16(21)14(10-20)24-19/h3-7,14-23H,2,8-10H2,1H3/t14?,15?,16-,17?,18-,19?/m1/s1
InChIKeyZZXASNKJZMNFID-QUWHYXKLSA-N
MW366.48 g/mol
LogP1.02
Rot. Bonds5

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

(3R,5S)-2-[5-[(4-ethylphenyl)methyl]-2,3-dihydrothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71057553) has the molecular formula C19H26O5S and a molecular weight of 366.48 g/mol. Its IUPAC name is (3R,5S)-2-[5-[(4-ethylphenyl)methyl]-2,3-dihydrothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-2-[5-[(4-ethylphenyl)methyl]-2,3-dihydrothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71057553
Molecular FormulaC19H26O5S
Molecular Weight366.48 g/mol
Exact Mass366.15
IUPAC Name(3R,5S)-2-[5-[(4-ethylphenyl)methyl]-2,3-dihydrothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(CC2=CCC(C3OC(CO)[C@@H](O)C(O)[C@H]3O)S2)cc1
InChIInChI=1S/C19H26O5S/c1-2-11-3-5-12(6-4-11)9-13-7-8-15(25-13)19-18(23)17(22)16(21)14(10-20)24-19/h3-7,14-23H,2,8-10H2,1H3/t14?,15?,16-,17?,18-,19?/m1/s1
InChIKeyZZXASNKJZMNFID-QUWHYXKLSA-N
XLogP1.02
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]cyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70810686
(2R,3R,4S,5S,6R)-2-[4-[(4-ethylphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53472875
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 54179921
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45101269
(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]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
2-[4-chloro-5-[(4-ethylphenyl)methyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90864009
(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
(3R,5S)-2-[4-[(4-ethylphenyl)methyl]pyrazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66625093
(2S,3R,4R,5S)-2-[6-[(4-ethylphenyl)methyl]pyrazin-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71057705
(3R,5S)-2-[2-[(4-ethylphenyl)methyl]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71017732
2-[5-[(4-ethylphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44814808

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-[5-[(4-ethylphenyl)methyl]-2,3-dihydrothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,5S)-2-[5-[(4-ethylphenyl)methyl]-2,3-dihydrothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71057553) is (3R,5S)-2-[5-[(4-ethylphenyl)methyl]-2,3-dihydrothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,5S)-2-[5-[(4-ethylphenyl)methyl]-2,3-dihydrothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,5S)-2-[5-[(4-ethylphenyl)methyl]-2,3-dihydrothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(CC2=CCC(C3OC(CO)[C@@H](O)C(O)[C@H]3O)S2)cc1.
What is the InChIKey of (3R,5S)-2-[5-[(4-ethylphenyl)methyl]-2,3-dihydrothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZZXASNKJZMNFID-QUWHYXKLSA-N. The full InChI is InChI=1S/C19H26O5S/c1-2-11-3-5-12(6-4-11)9-13-7-8-15(25-13)19-18(23)17(22)16(21)14(10-20)24-19/h3-7,14-23H,2,8-10H2,1H3/t14?,15?,16-,17?,18-,19?/m1/s1.
What are the key properties of (3R,5S)-2-[5-[(4-ethylphenyl)methyl]-2,3-dihydrothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,5S)-2-[5-[(4-ethylphenyl)methyl]-2,3-dihydrothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 366.48 g/mol, XLogP of 1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2-[5-[(4-ethylphenyl)methyl]-2,3-dihydrothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71057553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).