(4aS,5S,7S)-5-(hydroxymethyl)-7-methyl-3,4,4a,5,7,7a-hexahydrofuro[3,4-e][1,3]oxazin-2-one

C8H13NO4 — CID 88976631

IUPAC(4aS,5S,7S)-5-(hydroxymethyl)-7-methyl-3,4,4a,5,7,7a-hexahydrofuro[3,4-e][1,3]oxazin-2-one
SMILESC[C@@H]1O[C@H](CO)[C@@H]2CNC(=O)OC12
InChIInChI=1S/C8H13NO4/c1-4-7-5(6(3-10)12-4)2-9-8(11)13-7/h4-7,10H,2-3H2,1H3,(H,9,11)/t4-,5-,6+,7?/m0/s1
InChIKeyQKRKPWYFAGRCTK-VNEOENNNSA-N
MW187.19 g/mol
LogP-0.51
Rot. Bonds1

About (4aS,5S,7S)-5-(hydroxymethyl)-7-methyl-3,4,4a,5,7,7a-hexahydrofuro[3,4-e][1,3]oxazin-2-one

(4aS,5S,7S)-5-(hydroxymethyl)-7-methyl-3,4,4a,5,7,7a-hexahydrofuro[3,4-e][1,3]oxazin-2-one (PubChem CID 88976631) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (4aS,5S,7S)-5-(hydroxymethyl)-7-methyl-3,4,4a,5,7,7a-hexahydrofuro[3,4-e][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4aS,5S,7S)-5-(hydroxymethyl)-7-methyl-3,4,4a,5,7,7a-hexahydrofuro[3,4-e][1,3]oxazin-2-one
PubChem CID88976631
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(4aS,5S,7S)-5-(hydroxymethyl)-7-methyl-3,4,4a,5,7,7a-hexahydrofuro[3,4-e][1,3]oxazin-2-one
SMILESC[C@@H]1O[C@H](CO)[C@@H]2CNC(=O)OC12
InChIInChI=1S/C8H13NO4/c1-4-7-5(6(3-10)12-4)2-9-8(11)13-7/h4-7,10H,2-3H2,1H3,(H,9,11)/t4-,5-,6+,7?/m0/s1
InChIKeyQKRKPWYFAGRCTK-VNEOENNNSA-N
XLogP-0.51
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,7S)-5-(hydroxymethyl)-7-methyl-3,4,4a,5,7,7a-hexahydrofuro[3,4-e][1,3]oxazin-2-one?
The IUPAC name of (4aS,5S,7S)-5-(hydroxymethyl)-7-methyl-3,4,4a,5,7,7a-hexahydrofuro[3,4-e][1,3]oxazin-2-one (CID 88976631) is (4aS,5S,7S)-5-(hydroxymethyl)-7-methyl-3,4,4a,5,7,7a-hexahydrofuro[3,4-e][1,3]oxazin-2-one.
What is the SMILES notation for (4aS,5S,7S)-5-(hydroxymethyl)-7-methyl-3,4,4a,5,7,7a-hexahydrofuro[3,4-e][1,3]oxazin-2-one?
The canonical SMILES for (4aS,5S,7S)-5-(hydroxymethyl)-7-methyl-3,4,4a,5,7,7a-hexahydrofuro[3,4-e][1,3]oxazin-2-one is C[C@@H]1O[C@H](CO)[C@@H]2CNC(=O)OC12.
What is the InChIKey of (4aS,5S,7S)-5-(hydroxymethyl)-7-methyl-3,4,4a,5,7,7a-hexahydrofuro[3,4-e][1,3]oxazin-2-one?
The InChIKey is QKRKPWYFAGRCTK-VNEOENNNSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-7-5(6(3-10)12-4)2-9-8(11)13-7/h4-7,10H,2-3H2,1H3,(H,9,11)/t4-,5-,6+,7?/m0/s1.
What are the key properties of (4aS,5S,7S)-5-(hydroxymethyl)-7-methyl-3,4,4a,5,7,7a-hexahydrofuro[3,4-e][1,3]oxazin-2-one?
(4aS,5S,7S)-5-(hydroxymethyl)-7-methyl-3,4,4a,5,7,7a-hexahydrofuro[3,4-e][1,3]oxazin-2-one has a molecular weight of 187.19 g/mol, XLogP of -0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,7S)-5-(hydroxymethyl)-7-methyl-3,4,4a,5,7,7a-hexahydrofuro[3,4-e][1,3]oxazin-2-one is sourced from PubChem (CID 88976631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).