(7S,7aS)-6-hydroxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C9H15NO3 — CID 118414620

IUPAC(7S,7aS)-6-hydroxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@@H]1C(O)C(=O)N2[C@@H]1COC2(C)C
InChIInChI=1S/C9H15NO3/c1-5-6-4-13-9(2,3)10(6)8(12)7(5)11/h5-7,11H,4H2,1-3H3/t5-,6+,7?/m0/s1
InChIKeyIBDZCMBIVCKZOO-GFCOJPQKSA-N
MW185.22 g/mol
LogP-0.04
Rot. Bonds

About (7S,7aS)-6-hydroxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(7S,7aS)-6-hydroxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 118414620) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (7S,7aS)-6-hydroxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7S,7aS)-6-hydroxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID118414620
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(7S,7aS)-6-hydroxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@@H]1C(O)C(=O)N2[C@@H]1COC2(C)C
InChIInChI=1S/C9H15NO3/c1-5-6-4-13-9(2,3)10(6)8(12)7(5)11/h5-7,11H,4H2,1-3H3/t5-,6+,7?/m0/s1
InChIKeyIBDZCMBIVCKZOO-GFCOJPQKSA-N
XLogP-0.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S,7aS)-6-hydroxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (7S,7aS)-6-hydroxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 118414620) is (7S,7aS)-6-hydroxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (7S,7aS)-6-hydroxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (7S,7aS)-6-hydroxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is C[C@@H]1C(O)C(=O)N2[C@@H]1COC2(C)C.
What is the InChIKey of (7S,7aS)-6-hydroxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is IBDZCMBIVCKZOO-GFCOJPQKSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-6-4-13-9(2,3)10(6)8(12)7(5)11/h5-7,11H,4H2,1-3H3/t5-,6+,7?/m0/s1.
What are the key properties of (7S,7aS)-6-hydroxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(7S,7aS)-6-hydroxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 185.22 g/mol, XLogP of -0.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aS)-6-hydroxy-3,3,7-trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 118414620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).