8,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,7,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-one

C11H17NO6 — CID 68641024

IUPAC8,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,7,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-one
SMILESCC1(C)OC2C(=O)N3C(CO)CC(O)(O)C3C2O1
InChIInChI=1S/C11H17NO6/c1-10(2)17-6-7(18-10)9(14)12-5(4-13)3-11(15,16)8(6)12/h5-8,13,15-16H,3-4H2,1-2H3
InChIKeyYTYWCHXDRCGDML-UHFFFAOYSA-N
MW259.26 g/mol
LogP-1.84
Rot. Bonds1

About 8,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,7,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-one

8,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,7,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-one (PubChem CID 68641024) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is 8,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,7,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-one.

Molecular Properties

Compound Name8,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,7,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-one
PubChem CID68641024
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name8,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,7,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-one
SMILESCC1(C)OC2C(=O)N3C(CO)CC(O)(O)C3C2O1
InChIInChI=1S/C11H17NO6/c1-10(2)17-6-7(18-10)9(14)12-5(4-13)3-11(15,16)8(6)12/h5-8,13,15-16H,3-4H2,1-2H3
InChIKeyYTYWCHXDRCGDML-UHFFFAOYSA-N
XLogP-1.84
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-1.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,7,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-one?
The IUPAC name of 8,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,7,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-one (CID 68641024) is 8,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,7,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-one.
What is the SMILES notation for 8,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,7,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-one?
The canonical SMILES for 8,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,7,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-one is CC1(C)OC2C(=O)N3C(CO)CC(O)(O)C3C2O1.
What is the InChIKey of 8,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,7,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-one?
The InChIKey is YTYWCHXDRCGDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6/c1-10(2)17-6-7(18-10)9(14)12-5(4-13)3-11(15,16)8(6)12/h5-8,13,15-16H,3-4H2,1-2H3.
What are the key properties of 8,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,7,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-one?
8,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,7,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-one has a molecular weight of 259.26 g/mol, XLogP of -1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-6,7,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-one is sourced from PubChem (CID 68641024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).