1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrol-4-yl]ethanone

C10H17NO5 — CID 175677215

IUPAC1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrol-4-yl]ethanone
SMILESCC(=O)N1[C@H](CO)[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C10H17NO5/c1-5(13)11-6(4-12)7(14)8-9(11)16-10(2,3)15-8/h6-9,12,14H,4H2,1-3H3/t6-,7+,8-,9-/m1/s1
InChIKeyFGVHHOZLDCFBIX-BZNPZCIMSA-N
MW231.25 g/mol
LogP-0.95
Rot. Bonds1

About 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrol-4-yl]ethanone

1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrol-4-yl]ethanone (PubChem CID 175677215) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrol-4-yl]ethanone
PubChem CID175677215
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrol-4-yl]ethanone
SMILESCC(=O)N1[C@H](CO)[C@H](O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C10H17NO5/c1-5(13)11-6(4-12)7(14)8-9(11)16-10(2,3)15-8/h6-9,12,14H,4H2,1-3H3/t6-,7+,8-,9-/m1/s1
InChIKeyFGVHHOZLDCFBIX-BZNPZCIMSA-N
XLogP-0.95
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrol-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrol-4-yl]ethanone?
The IUPAC name of 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrol-4-yl]ethanone (CID 175677215) is 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrol-4-yl]ethanone.
What is the SMILES notation for 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrol-4-yl]ethanone?
The canonical SMILES for 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrol-4-yl]ethanone is CC(=O)N1[C@H](CO)[C@H](O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrol-4-yl]ethanone?
The InChIKey is FGVHHOZLDCFBIX-BZNPZCIMSA-N. The full InChI is InChI=1S/C10H17NO5/c1-5(13)11-6(4-12)7(14)8-9(11)16-10(2,3)15-8/h6-9,12,14H,4H2,1-3H3/t6-,7+,8-,9-/m1/s1.
What are the key properties of 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrol-4-yl]ethanone?
1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrol-4-yl]ethanone has a molecular weight of 231.25 g/mol, XLogP of -0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrol-4-yl]ethanone is sourced from PubChem (CID 175677215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).