(3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol

C9H15NO4S2 — CID 90145270

IUPAC(3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCOC1=N[C@H]2[C@@H](S1)S[C@H](CO)[C@@H](O)[C@@H]2O
InChIInChI=1S/C9H15NO4S2/c1-2-14-9-10-5-7(13)6(12)4(3-11)15-8(5)16-9/h4-8,11-13H,2-3H2,1H3/t4-,5-,6-,7-,8-/m1/s1
InChIKeyGACUEYAXUNFJAT-FMDGEEDCSA-N
MW265.36 g/mol
LogP-0.35
Rot. Bonds2

About (3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 90145270) has the molecular formula C9H15NO4S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID90145270
Molecular FormulaC9H15NO4S2
Molecular Weight265.36 g/mol
Exact Mass265.04
IUPAC Name(3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCOC1=N[C@H]2[C@@H](S1)S[C@H](CO)[C@@H](O)[C@@H]2O
InChIInChI=1S/C9H15NO4S2/c1-2-14-9-10-5-7(13)6(12)4(3-11)15-8(5)16-9/h4-8,11-13H,2-3H2,1H3/t4-,5-,6-,7-,8-/m1/s1
InChIKeyGACUEYAXUNFJAT-FMDGEEDCSA-N
XLogP-0.35
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Related Compounds

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(3aR,5R,6S,7R,7aR)-2-(4-ethoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 122377958
(7S,8R)-2-amino-7,8-dihydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydrothiopyrano[3,2-d]pyrimidin-4-one
CID 102295863
(2R,3S,4R)-2-(hydroxymethyl)-5-[(2S)-2-iodopropyl]thiolane-3,4-diol
CID 163826921
(2R,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 10046936
(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dihydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58239076
(4R)-2-ethoxy-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 89396678
(2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58696035
(3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 24808478
(5R,6S,7R)-2-butyl-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 59153252
5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137145499

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol (CID 90145270) is (3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol is CCOC1=N[C@H]2[C@@H](S1)S[C@H](CO)[C@@H](O)[C@@H]2O.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is GACUEYAXUNFJAT-FMDGEEDCSA-N. The full InChI is InChI=1S/C9H15NO4S2/c1-2-14-9-10-5-7(13)6(12)4(3-11)15-8(5)16-9/h4-8,11-13H,2-3H2,1H3/t4-,5-,6-,7-,8-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 265.36 g/mol, XLogP of -0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-2-ethoxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-thiopyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 90145270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).