(5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol

C20H22ClNO5S — CID 175834474

IUPAC(5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol
SMILESCC1=NC2(c3cccc(Cc4cc(C)c(Cl)s4)c3)O[C@H](CO)[C@@H](O)[C@H](O)C2O1
InChIInChI=1S/C20H22ClNO5S/c1-10-6-14(28-19(10)21)8-12-4-3-5-13(7-12)20-18(26-11(2)22-20)17(25)16(24)15(9-23)27-20/h3-7,15-18,23-25H,8-9H2,1-2H3/t15-,16-,17+,18?,20?/m1/s1
InChIKeyWVDYJMGWOOJJKX-NBNWYHCKSA-N
MW423.92 g/mol
LogP2.38
Rot. Bonds4

About (5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol

(5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol (PubChem CID 175834474) has the molecular formula C20H22ClNO5S and a molecular weight of 423.92 g/mol. Its IUPAC name is (5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol.

Molecular Properties

Compound Name(5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol
PubChem CID175834474
Molecular FormulaC20H22ClNO5S
Molecular Weight423.92 g/mol
Exact Mass423.09
IUPAC Name(5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol
SMILESCC1=NC2(c3cccc(Cc4cc(C)c(Cl)s4)c3)O[C@H](CO)[C@@H](O)[C@H](O)C2O1
InChIInChI=1S/C20H22ClNO5S/c1-10-6-14(28-19(10)21)8-12-4-3-5-13(7-12)20-18(26-11(2)22-20)17(25)16(24)15(9-23)27-20/h3-7,15-18,23-25H,8-9H2,1-2H3/t15-,16-,17+,18?,20?/m1/s1
InChIKeyWVDYJMGWOOJJKX-NBNWYHCKSA-N
XLogP2.38
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol?
The IUPAC name of (5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol (CID 175834474) is (5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol.
What is the SMILES notation for (5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol?
The canonical SMILES for (5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol is CC1=NC2(c3cccc(Cc4cc(C)c(Cl)s4)c3)O[C@H](CO)[C@@H](O)[C@H](O)C2O1.
What is the InChIKey of (5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol?
The InChIKey is WVDYJMGWOOJJKX-NBNWYHCKSA-N. The full InChI is InChI=1S/C20H22ClNO5S/c1-10-6-14(28-19(10)21)8-12-4-3-5-13(7-12)20-18(26-11(2)22-20)17(25)16(24)15(9-23)27-20/h3-7,15-18,23-25H,8-9H2,1-2H3/t15-,16-,17+,18?,20?/m1/s1.
What are the key properties of (5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol?
(5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol has a molecular weight of 423.92 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-3a-[3-[(5-chloro-4-methylthiophen-2-yl)methyl]phenyl]-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydropyrano[2,3-d][1,3]oxazole-6,7-diol is sourced from PubChem (CID 175834474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).