(3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C18H21ClO6S — CID 66624951

IUPAC(3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(C2OC(CO)[C@@H](O)C(O)[C@H]2O)cc1C(O)c1ccc(Cl)s1
InChIInChI=1S/C18H21ClO6S/c1-8-2-3-9(6-10(8)14(21)12-4-5-13(19)26-12)18-17(24)16(23)15(22)11(7-20)25-18/h2-6,11,14-18,20-24H,7H2,1H3/t11?,14?,15-,16?,17-,18?/m1/s1
InChIKeyNLWVSYOBKFAILA-RGXACZCUSA-N
MW400.88 g/mol
LogP1.31
Rot. Bonds4

About (3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 66624951) has the molecular formula C18H21ClO6S and a molecular weight of 400.88 g/mol. Its IUPAC name is (3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID66624951
Molecular FormulaC18H21ClO6S
Molecular Weight400.88 g/mol
Exact Mass400.07
IUPAC Name(3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(C2OC(CO)[C@@H](O)C(O)[C@H]2O)cc1C(O)c1ccc(Cl)s1
InChIInChI=1S/C18H21ClO6S/c1-8-2-3-9(6-10(8)14(21)12-4-5-13(19)26-12)18-17(24)16(23)15(22)11(7-20)25-18/h2-6,11,14-18,20-24H,7H2,1H3/t11?,14?,15-,16?,17-,18?/m1/s1
InChIKeyNLWVSYOBKFAILA-RGXACZCUSA-N
XLogP1.31
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[3-[1-[5-(4-fluorophenyl)thiophen-2-yl]pentyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163202610
(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
2-(hydroxymethyl)-6-[4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123302128
(2S,3R,4R,5S,6R)-2-[3-(1-azulen-2-ylethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71088126
(5-chlorothiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methanol
CID 79731095
(2R,3S,4R,5S,6R)-2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71730535
2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78161852
(2S,3R,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971378
2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 130316119
(2S,3R,5R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169435610
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 77158882
2-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123753339

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 66624951) is (3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc(C2OC(CO)[C@@H](O)C(O)[C@H]2O)cc1C(O)c1ccc(Cl)s1.
What is the InChIKey of (3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NLWVSYOBKFAILA-RGXACZCUSA-N. The full InChI is InChI=1S/C18H21ClO6S/c1-8-2-3-9(6-10(8)14(21)12-4-5-13(19)26-12)18-17(24)16(23)15(22)11(7-20)25-18/h2-6,11,14-18,20-24H,7H2,1H3/t11?,14?,15-,16?,17-,18?/m1/s1.
What are the key properties of (3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 400.88 g/mol, XLogP of 1.31, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2-[3-[(5-chlorothiophen-2-yl)-hydroxymethyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 66624951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).