(3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one

C7H11NO6 — CID 89468037

IUPAC(3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one
SMILESO=C1N[C@H]2C(O1)[C@H](O)C(CO)O[C@H]2O
InChIInChI=1S/C7H11NO6/c9-1-2-4(10)5-3(6(11)13-2)8-7(12)14-5/h2-6,9-11H,1H2,(H,8,12)/t2?,3-,4+,5?,6+/m0/s1
InChIKeyJXSFAFMNGZBAJO-NNGXUUBWSA-N
MW205.17 g/mol
LogP-2.47
Rot. Bonds1

About (3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one

(3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one (PubChem CID 89468037) has the molecular formula C7H11NO6 and a molecular weight of 205.17 g/mol. Its IUPAC name is (3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one
PubChem CID89468037
Molecular FormulaC7H11NO6
Molecular Weight205.17 g/mol
Exact Mass205.06
IUPAC Name(3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one
SMILESO=C1N[C@H]2C(O1)[C@H](O)C(CO)O[C@H]2O
InChIInChI=1S/C7H11NO6/c9-1-2-4(10)5-3(6(11)13-2)8-7(12)14-5/h2-6,9-11H,1H2,(H,8,12)/t2?,3-,4+,5?,6+/m0/s1
InChIKeyJXSFAFMNGZBAJO-NNGXUUBWSA-N
XLogP-2.47
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-2.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one with MolForge

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Related Compounds

(3aR,4R,6R,7R,7aR)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one
CID 166683873
6,7-dihydroxy-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-2-one
CID 3429273
(2S)-4-(hydroxymethyl)oxetane-2,3-diol
CID 130341188
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(2S,3S,3aS,6aS)-3-hydroxy-2-(hydroxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 11148015
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007
(3R,4S,5S,6R)-6-((15O)oxidanylmethyl)oxane-2,3,4,5-tetrol
CID 11492034
(2S,3S,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 125309563
(2R,3R,4S,5R,6R)-6-(hydroxy(113C)methyl)oxane-2,3,4,5-tetrol
CID 11344362
(2S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 156615593

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one (CID 89468037) is (3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one is O=C1N[C@H]2C(O1)[C@H](O)C(CO)O[C@H]2O.
What is the InChIKey of (3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one?
The InChIKey is JXSFAFMNGZBAJO-NNGXUUBWSA-N. The full InChI is InChI=1S/C7H11NO6/c9-1-2-4(10)5-3(6(11)13-2)8-7(12)14-5/h2-6,9-11H,1H2,(H,8,12)/t2?,3-,4+,5?,6+/m0/s1.
What are the key properties of (3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one?
(3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one has a molecular weight of 205.17 g/mol, XLogP of -2.47, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S)-4,7-dihydroxy-6-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 89468037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).