(3aR,5R,6S,7S,7aR)-6-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one

C13H21NO10 — CID 70838200

IUPAC(3aR,5R,6S,7S,7aR)-6-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one
SMILESO=C1N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@H](O)[C@H]2O1
InChIInChI=1S/C13H21NO10/c15-2-5-8(18)4(17)1-7(21-5)23-10-6(3-16)22-12-11(9(10)19)24-13(20)14-12/h4-12,15-19H,1-3H2,(H,14,20)/t4-,5-,6-,7+,8-,9+,10-,11-,12-/m1/s1
InChIKeyUHKMMTPLAPZGDE-ARWBCZDGSA-N
MW351.31 g/mol
LogP-3.61
Rot. Bonds4

About (3aR,5R,6S,7S,7aR)-6-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one

(3aR,5R,6S,7S,7aR)-6-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one (PubChem CID 70838200) has the molecular formula C13H21NO10 and a molecular weight of 351.31 g/mol. Its IUPAC name is (3aR,5R,6S,7S,7aR)-6-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,5R,6S,7S,7aR)-6-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one
PubChem CID70838200
Molecular FormulaC13H21NO10
Molecular Weight351.31 g/mol
Exact Mass351.12
IUPAC Name(3aR,5R,6S,7S,7aR)-6-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one
SMILESO=C1N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@H](O)[C@H]2O1
InChIInChI=1S/C13H21NO10/c15-2-5-8(18)4(17)1-7(21-5)23-10-6(3-16)22-12-11(9(10)19)24-13(20)14-12/h4-12,15-19H,1-3H2,(H,14,20)/t4-,5-,6-,7+,8-,9+,10-,11-,12-/m1/s1
InChIKeyUHKMMTPLAPZGDE-ARWBCZDGSA-N
XLogP-3.61
TPSA167.17 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.31
LogP ≤ 5-3.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (3aR,5R,6S,7S,7aR)-6-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7S,7aR)-6-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,5R,6S,7S,7aR)-6-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one (CID 70838200) is (3aR,5R,6S,7S,7aR)-6-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,5R,6S,7S,7aR)-6-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,5R,6S,7S,7aR)-6-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one is O=C1N[C@@H]2O[C@H](CO)[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,7S,7aR)-6-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one?
The InChIKey is UHKMMTPLAPZGDE-ARWBCZDGSA-N. The full InChI is InChI=1S/C13H21NO10/c15-2-5-8(18)4(17)1-7(21-5)23-10-6(3-16)22-12-11(9(10)19)24-13(20)14-12/h4-12,15-19H,1-3H2,(H,14,20)/t4-,5-,6-,7+,8-,9+,10-,11-,12-/m1/s1.
What are the key properties of (3aR,5R,6S,7S,7aR)-6-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one?
(3aR,5R,6S,7S,7aR)-6-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one has a molecular weight of 351.31 g/mol, XLogP of -3.61, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7S,7aR)-6-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydropyrano[2,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 70838200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).