(3aR,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one

C11H17NO7 — CID 139295256

IUPAC(3aR,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
SMILESCCCC(=O)N1C(=O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]21
InChIInChI=1S/C11H17NO7/c1-2-3-6(14)12-7-9(19-11(12)17)8(15)5(4-13)18-10(7)16/h5,7-10,13,15-16H,2-4H2,1H3/t5-,7-,8-,9-,10?/m1/s1
InChIKeyRQPXUIVTDTWGCN-MEVVYUPBSA-N
MW275.26 g/mol
LogP-1.43
Rot. Bonds3

About (3aR,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one

(3aR,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one (PubChem CID 139295256) has the molecular formula C11H17NO7 and a molecular weight of 275.26 g/mol. Its IUPAC name is (3aR,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
PubChem CID139295256
Molecular FormulaC11H17NO7
Molecular Weight275.26 g/mol
Exact Mass275.10
IUPAC Name(3aR,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
SMILESCCCC(=O)N1C(=O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]21
InChIInChI=1S/C11H17NO7/c1-2-3-6(14)12-7-9(19-11(12)17)8(15)5(4-13)18-10(7)16/h5,7-10,13,15-16H,2-4H2,1H3/t5-,7-,8-,9-,10?/m1/s1
InChIKeyRQPXUIVTDTWGCN-MEVVYUPBSA-N
XLogP-1.43
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-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,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one (CID 139295256) is (3aR,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one is CCCC(=O)N1C(=O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]21.
What is the InChIKey of (3aR,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
The InChIKey is RQPXUIVTDTWGCN-MEVVYUPBSA-N. The full InChI is InChI=1S/C11H17NO7/c1-2-3-6(14)12-7-9(19-11(12)17)8(15)5(4-13)18-10(7)16/h5,7-10,13,15-16H,2-4H2,1H3/t5-,7-,8-,9-,10?/m1/s1.
What are the key properties of (3aR,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?
(3aR,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one has a molecular weight of 275.26 g/mol, XLogP of -1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7S,7aR)-3-butanoyl-4,7-dihydroxy-6-(hydroxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 139295256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).