(3aR,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one

C8H13NO4 — CID 70252862

IUPAC(3aR,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
SMILESC[C@@H]1C[C@H]2[C@@H](OC(=O)N2C)C(O)O1
InChIInChI=1S/C8H13NO4/c1-4-3-5-6(7(10)12-4)13-8(11)9(5)2/h4-7,10H,3H2,1-2H3/t4-,5+,6-,7?/m1/s1
InChIKeyWLQKMZJXZANESL-JFRCYRBUSA-N
MW187.19 g/mol
LogP-0.07
Rot. Bonds

About (3aR,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one

(3aR,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one (PubChem CID 70252862) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (3aR,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
PubChem CID70252862
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(3aR,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
SMILESC[C@@H]1C[C@H]2[C@@H](OC(=O)N2C)C(O)O1
InChIInChI=1S/C8H13NO4/c1-4-3-5-6(7(10)12-4)13-8(11)9(5)2/h4-7,10H,3H2,1-2H3/t4-,5+,6-,7?/m1/s1
InChIKeyWLQKMZJXZANESL-JFRCYRBUSA-N
XLogP-0.07
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one (CID 70252862) is (3aR,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one is C[C@@H]1C[C@H]2[C@@H](OC(=O)N2C)C(O)O1.
What is the InChIKey of (3aR,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The InChIKey is WLQKMZJXZANESL-JFRCYRBUSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-3-5-6(7(10)12-4)13-8(11)9(5)2/h4-7,10H,3H2,1-2H3/t4-,5+,6-,7?/m1/s1.
What are the key properties of (3aR,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
(3aR,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one has a molecular weight of 187.19 g/mol, XLogP of -0.07, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-4-hydroxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 70252862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).