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

C8H13NO4 — CID 130892046

IUPAC(3aS,4S,7aS)-6-hydroxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-2-one
SMILESC[C@@H]1OC(O)C[C@]2(C)NC(=O)O[C@H]12
InChIInChI=1S/C8H13NO4/c1-4-6-8(2,3-5(10)12-4)9-7(11)13-6/h4-6,10H,3H2,1-2H3,(H,9,11)/t4-,5?,6+,8-/m0/s1
InChIKeyTVIAZYAAAHMVHI-RQSJHVHGSA-N
MW187.19 g/mol
LogP-0.02
Rot. Bonds

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

(3aS,4S,7aS)-6-hydroxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-2-one (PubChem CID 130892046) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (3aS,4S,7aS)-6-hydroxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,4S,7aS)-6-hydroxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-2-one
PubChem CID130892046
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(3aS,4S,7aS)-6-hydroxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-2-one
SMILESC[C@@H]1OC(O)C[C@]2(C)NC(=O)O[C@H]12
InChIInChI=1S/C8H13NO4/c1-4-6-8(2,3-5(10)12-4)9-7(11)13-6/h4-6,10H,3H2,1-2H3,(H,9,11)/t4-,5?,6+,8-/m0/s1
InChIKeyTVIAZYAAAHMVHI-RQSJHVHGSA-N
XLogP-0.02
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-6-hydroxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,4S,7aS)-6-hydroxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-2-one (CID 130892046) is (3aS,4S,7aS)-6-hydroxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,4S,7aS)-6-hydroxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,4S,7aS)-6-hydroxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-2-one is C[C@@H]1OC(O)C[C@]2(C)NC(=O)O[C@H]12.
What is the InChIKey of (3aS,4S,7aS)-6-hydroxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-2-one?
The InChIKey is TVIAZYAAAHMVHI-RQSJHVHGSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-6-8(2,3-5(10)12-4)9-7(11)13-6/h4-6,10H,3H2,1-2H3,(H,9,11)/t4-,5?,6+,8-/m0/s1.
What are the key properties of (3aS,4S,7aS)-6-hydroxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-2-one?
(3aS,4S,7aS)-6-hydroxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-2-one has a molecular weight of 187.19 g/mol, XLogP of -0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-6-hydroxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-1H-pyrano[4,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 130892046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).