(3aS,4R,6R,7S,7aS)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C9H16N2O4 — CID 14394844

IUPAC(3aS,4R,6R,7S,7aS)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESCO[C@@H]1C[C@@H](N)[C@H](O)[C@H]2OC(=O)N(C)[C@H]21
InChIInChI=1S/C9H16N2O4/c1-11-6-5(14-2)3-4(10)7(12)8(6)15-9(11)13/h4-8,12H,3,10H2,1-2H3/t4-,5-,6+,7+,8+/m1/s1
InChIKeySVKHPMORBBEIHV-HEIBUPTGSA-N
MW216.24 g/mol
LogP-1.09
Rot. Bonds1

About (3aS,4R,6R,7S,7aS)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

(3aS,4R,6R,7S,7aS)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 14394844) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is (3aS,4R,6R,7S,7aS)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aS,4R,6R,7S,7aS)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID14394844
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name(3aS,4R,6R,7S,7aS)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESCO[C@@H]1C[C@@H](N)[C@H](O)[C@H]2OC(=O)N(C)[C@H]21
InChIInChI=1S/C9H16N2O4/c1-11-6-5(14-2)3-4(10)7(12)8(6)15-9(11)13/h4-8,12H,3,10H2,1-2H3/t4-,5-,6+,7+,8+/m1/s1
InChIKeySVKHPMORBBEIHV-HEIBUPTGSA-N
XLogP-1.09
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,6R,7S,7aS)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7S,7aS)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aS,4R,6R,7S,7aS)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 14394844) is (3aS,4R,6R,7S,7aS)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aS,4R,6R,7S,7aS)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aS,4R,6R,7S,7aS)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is CO[C@@H]1C[C@@H](N)[C@H](O)[C@H]2OC(=O)N(C)[C@H]21.
What is the InChIKey of (3aS,4R,6R,7S,7aS)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is SVKHPMORBBEIHV-HEIBUPTGSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-11-6-5(14-2)3-4(10)7(12)8(6)15-9(11)13/h4-8,12H,3,10H2,1-2H3/t4-,5-,6+,7+,8+/m1/s1.
What are the key properties of (3aS,4R,6R,7S,7aS)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
(3aS,4R,6R,7S,7aS)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 216.24 g/mol, XLogP of -1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7S,7aS)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 14394844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).