1-[(3aR,6R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone

C10H17NO5 — CID 166975592

IUPAC1-[(3aR,6R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone
SMILESCC(=O)N1CC[C@H]2OC(CO)[C@H](O)C(O)[C@H]21
InChIInChI=1S/C10H17NO5/c1-5(13)11-3-2-6-8(11)10(15)9(14)7(4-12)16-6/h6-10,12,14-15H,2-4H2,1H3/t6-,7?,8+,9+,10?/m1/s1
InChIKeyVDYMMWMDQVLXFL-RAWPOXPZSA-N
MW231.25 g/mol
LogP-1.91
Rot. Bonds1

About 1-[(3aR,6R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone

1-[(3aR,6R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone (PubChem CID 166975592) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[(3aR,6R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone
PubChem CID166975592
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name1-[(3aR,6R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone
SMILESCC(=O)N1CC[C@H]2OC(CO)[C@H](O)C(O)[C@H]21
InChIInChI=1S/C10H17NO5/c1-5(13)11-3-2-6-8(11)10(15)9(14)7(4-12)16-6/h6-10,12,14-15H,2-4H2,1H3/t6-,7?,8+,9+,10?/m1/s1
InChIKeyVDYMMWMDQVLXFL-RAWPOXPZSA-N
XLogP-1.91
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,6R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone?
The IUPAC name of 1-[(3aR,6R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone (CID 166975592) is 1-[(3aR,6R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone.
What is the SMILES notation for 1-[(3aR,6R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone?
The canonical SMILES for 1-[(3aR,6R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone is CC(=O)N1CC[C@H]2OC(CO)[C@H](O)C(O)[C@H]21.
What is the InChIKey of 1-[(3aR,6R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone?
The InChIKey is VDYMMWMDQVLXFL-RAWPOXPZSA-N. The full InChI is InChI=1S/C10H17NO5/c1-5(13)11-3-2-6-8(11)10(15)9(14)7(4-12)16-6/h6-10,12,14-15H,2-4H2,1H3/t6-,7?,8+,9+,10?/m1/s1.
What are the key properties of 1-[(3aR,6R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone?
1-[(3aR,6R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone has a molecular weight of 231.25 g/mol, XLogP of -1.91, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]ethanone is sourced from PubChem (CID 166975592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).