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

C9H16N2O4 — CID 14394842

IUPAC(3aR,4S,6S,7R,7aR)-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+/m0/s1
InChIKeySVKHPMORBBEIHV-TVNFTVLESA-N
MW216.24 g/mol
LogP-1.09
Rot. Bonds1

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

(3aR,4S,6S,7R,7aR)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 14394842) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is (3aR,4S,6S,7R,7aR)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aR,4S,6S,7R,7aR)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID14394842
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name(3aR,4S,6S,7R,7aR)-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+/m0/s1
InChIKeySVKHPMORBBEIHV-TVNFTVLESA-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 (3aR,4S,6S,7R,7aR)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,7R,7aR)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aR,4S,6S,7R,7aR)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 14394842) is (3aR,4S,6S,7R,7aR)-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 (3aR,4S,6S,7R,7aR)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aR,4S,6S,7R,7aR)-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 (3aR,4S,6S,7R,7aR)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is SVKHPMORBBEIHV-TVNFTVLESA-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+/m0/s1.
What are the key properties of (3aR,4S,6S,7R,7aR)-6-amino-7-hydroxy-4-methoxy-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
(3aR,4S,6S,7R,7aR)-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 (3aR,4S,6S,7R,7aR)-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 14394842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).