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

C9H15NO5 — CID 131851270

IUPAC(3aR,4S,7R,7aR)-6-hydroxy-7-methoxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-2-one
SMILESCO[C@H]1C(O)O[C@@H](C)[C@H]2NC(=O)O[C@]21C
InChIInChI=1S/C9H15NO5/c1-4-5-9(2,15-8(12)10-5)6(13-3)7(11)14-4/h4-7,11H,1-3H3,(H,10,12)/t4-,5+,6-,7?,9+/m0/s1
InChIKeyRNNLVGOBFSHJNL-XKVYCFSNSA-N
MW217.22 g/mol
LogP-0.39
Rot. Bonds1

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

(3aR,4S,7R,7aR)-6-hydroxy-7-methoxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-2-one (PubChem CID 131851270) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (3aR,4S,7R,7aR)-6-hydroxy-7-methoxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,4S,7R,7aR)-6-hydroxy-7-methoxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-2-one
PubChem CID131851270
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(3aR,4S,7R,7aR)-6-hydroxy-7-methoxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-2-one
SMILESCO[C@H]1C(O)O[C@@H](C)[C@H]2NC(=O)O[C@]21C
InChIInChI=1S/C9H15NO5/c1-4-5-9(2,15-8(12)10-5)6(13-3)7(11)14-4/h4-7,11H,1-3H3,(H,10,12)/t4-,5+,6-,7?,9+/m0/s1
InChIKeyRNNLVGOBFSHJNL-XKVYCFSNSA-N
XLogP-0.39
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,7R,7aR)-6-hydroxy-7-methoxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aR)-6-hydroxy-7-methoxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,4S,7R,7aR)-6-hydroxy-7-methoxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-2-one (CID 131851270) is (3aR,4S,7R,7aR)-6-hydroxy-7-methoxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,4S,7R,7aR)-6-hydroxy-7-methoxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,4S,7R,7aR)-6-hydroxy-7-methoxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-2-one is CO[C@H]1C(O)O[C@@H](C)[C@H]2NC(=O)O[C@]21C.
What is the InChIKey of (3aR,4S,7R,7aR)-6-hydroxy-7-methoxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-2-one?
The InChIKey is RNNLVGOBFSHJNL-XKVYCFSNSA-N. The full InChI is InChI=1S/C9H15NO5/c1-4-5-9(2,15-8(12)10-5)6(13-3)7(11)14-4/h4-7,11H,1-3H3,(H,10,12)/t4-,5+,6-,7?,9+/m0/s1.
What are the key properties of (3aR,4S,7R,7aR)-6-hydroxy-7-methoxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-2-one?
(3aR,4S,7R,7aR)-6-hydroxy-7-methoxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-2-one has a molecular weight of 217.22 g/mol, XLogP of -0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aR)-6-hydroxy-7-methoxy-4,7a-dimethyl-3a,4,6,7-tetrahydro-3H-pyrano[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 131851270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).