N-[(3aS,4R,7R,7aR)-6-hydroxy-4-(hydroxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]butanamide

C11H17NO7 — CID 139295257

IUPACN-[(3aS,4R,7R,7aR)-6-hydroxy-4-(hydroxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]butanamide
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](CO)[C@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C11H17NO7/c1-2-3-6(14)12-7-9-8(18-11(16)19-9)5(4-13)17-10(7)15/h5,7-10,13,15H,2-4H2,1H3,(H,12,14)/t5-,7-,8-,9-,10?/m1/s1
InChIKeyIQFGMQBZRPLGMZ-MEVVYUPBSA-N
MW275.26 g/mol
LogP-1.12
Rot. Bonds4

About N-[(3aS,4R,7R,7aR)-6-hydroxy-4-(hydroxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]butanamide

N-[(3aS,4R,7R,7aR)-6-hydroxy-4-(hydroxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]butanamide (PubChem CID 139295257) has the molecular formula C11H17NO7 and a molecular weight of 275.26 g/mol. Its IUPAC name is N-[(3aS,4R,7R,7aR)-6-hydroxy-4-(hydroxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]butanamide.

Molecular Properties

Compound NameN-[(3aS,4R,7R,7aR)-6-hydroxy-4-(hydroxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]butanamide
PubChem CID139295257
Molecular FormulaC11H17NO7
Molecular Weight275.26 g/mol
Exact Mass275.10
IUPAC NameN-[(3aS,4R,7R,7aR)-6-hydroxy-4-(hydroxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]butanamide
SMILESCCCC(=O)N[C@H]1C(O)O[C@H](CO)[C@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C11H17NO7/c1-2-3-6(14)12-7-9-8(18-11(16)19-9)5(4-13)17-10(7)15/h5,7-10,13,15H,2-4H2,1H3,(H,12,14)/t5-,7-,8-,9-,10?/m1/s1
InChIKeyIQFGMQBZRPLGMZ-MEVVYUPBSA-N
XLogP-1.12
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(3aS,4R,7R,7aR)-6-hydroxy-4-(hydroxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7R,7aR)-6-hydroxy-4-(hydroxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]butanamide?
The IUPAC name of N-[(3aS,4R,7R,7aR)-6-hydroxy-4-(hydroxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]butanamide (CID 139295257) is N-[(3aS,4R,7R,7aR)-6-hydroxy-4-(hydroxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]butanamide.
What is the SMILES notation for N-[(3aS,4R,7R,7aR)-6-hydroxy-4-(hydroxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]butanamide?
The canonical SMILES for N-[(3aS,4R,7R,7aR)-6-hydroxy-4-(hydroxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]butanamide is CCCC(=O)N[C@H]1C(O)O[C@H](CO)[C@H]2OC(=O)O[C@@H]21.
What is the InChIKey of N-[(3aS,4R,7R,7aR)-6-hydroxy-4-(hydroxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]butanamide?
The InChIKey is IQFGMQBZRPLGMZ-MEVVYUPBSA-N. The full InChI is InChI=1S/C11H17NO7/c1-2-3-6(14)12-7-9-8(18-11(16)19-9)5(4-13)17-10(7)15/h5,7-10,13,15H,2-4H2,1H3,(H,12,14)/t5-,7-,8-,9-,10?/m1/s1.
What are the key properties of N-[(3aS,4R,7R,7aR)-6-hydroxy-4-(hydroxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]butanamide?
N-[(3aS,4R,7R,7aR)-6-hydroxy-4-(hydroxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]butanamide has a molecular weight of 275.26 g/mol, XLogP of -1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7R,7aR)-6-hydroxy-4-(hydroxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]butanamide is sourced from PubChem (CID 139295257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).