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

C11H17NO6 — CID 68640422

IUPAC(3aS)-7,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one
SMILESCC1(C)OC2C3C(O)C(O)C(CO)N3C(=O)[C@H]2O1
InChIInChI=1S/C11H17NO6/c1-11(2)17-8-5-7(15)6(14)4(3-13)12(5)10(16)9(8)18-11/h4-9,13-15H,3H2,1-2H3/t4?,5?,6?,7?,8?,9-/m0/s1
InChIKeyIRSPPIQIRFAYKM-JKSBZAFASA-N
MW259.26 g/mol
LogP-2.19
Rot. Bonds1

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

(3aS)-7,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one (PubChem CID 68640422) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is (3aS)-7,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one.

Molecular Properties

Compound Name(3aS)-7,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one
PubChem CID68640422
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name(3aS)-7,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one
SMILESCC1(C)OC2C3C(O)C(O)C(CO)N3C(=O)[C@H]2O1
InChIInChI=1S/C11H17NO6/c1-11(2)17-8-5-7(15)6(14)4(3-13)12(5)10(16)9(8)18-11/h4-9,13-15H,3H2,1-2H3/t4?,5?,6?,7?,8?,9-/m0/s1
InChIKeyIRSPPIQIRFAYKM-JKSBZAFASA-N
XLogP-2.19
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 ≤ 5-2.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aS)-7,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS)-7,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one?
The IUPAC name of (3aS)-7,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one (CID 68640422) is (3aS)-7,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one.
What is the SMILES notation for (3aS)-7,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one?
The canonical SMILES for (3aS)-7,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one is CC1(C)OC2C3C(O)C(O)C(CO)N3C(=O)[C@H]2O1.
What is the InChIKey of (3aS)-7,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one?
The InChIKey is IRSPPIQIRFAYKM-JKSBZAFASA-N. The full InChI is InChI=1S/C11H17NO6/c1-11(2)17-8-5-7(15)6(14)4(3-13)12(5)10(16)9(8)18-11/h4-9,13-15H,3H2,1-2H3/t4?,5?,6?,7?,8?,9-/m0/s1.
What are the key properties of (3aS)-7,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one?
(3aS)-7,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one has a molecular weight of 259.26 g/mol, XLogP of -2.19, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-7,8-dihydroxy-6-(hydroxymethyl)-2,2-dimethyl-3a,6,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-4-one is sourced from PubChem (CID 68640422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).