(3aR,7R,7aS)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol

C16H23NO4 — CID 11150526

IUPAC(3aR,7R,7aS)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESCC1(C)O[C@@H]2CN(Cc3ccccc3)C[C@@](O)(CO)[C@H]2O1
InChIInChI=1S/C16H23NO4/c1-15(2)20-13-9-17(8-12-6-4-3-5-7-12)10-16(19,11-18)14(13)21-15/h3-7,13-14,18-19H,8-11H2,1-2H3/t13-,14+,16-/m1/s1
InChIKeyKUHSTSBQRXUAPJ-IJEWVQPXSA-N
MW293.36 g/mol
LogP0.75
Rot. Bonds3

About (3aR,7R,7aS)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol

(3aR,7R,7aS)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol (PubChem CID 11150526) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (3aR,7R,7aS)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol.

Molecular Properties

Compound Name(3aR,7R,7aS)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
PubChem CID11150526
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(3aR,7R,7aS)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESCC1(C)O[C@@H]2CN(Cc3ccccc3)C[C@@](O)(CO)[C@H]2O1
InChIInChI=1S/C16H23NO4/c1-15(2)20-13-9-17(8-12-6-4-3-5-7-12)10-16(19,11-18)14(13)21-15/h3-7,13-14,18-19H,8-11H2,1-2H3/t13-,14+,16-/m1/s1
InChIKeyKUHSTSBQRXUAPJ-IJEWVQPXSA-N
XLogP0.75
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,7R,7aS)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The IUPAC name of (3aR,7R,7aS)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol (CID 11150526) is (3aR,7R,7aS)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol.
What is the SMILES notation for (3aR,7R,7aS)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The canonical SMILES for (3aR,7R,7aS)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol is CC1(C)O[C@@H]2CN(Cc3ccccc3)C[C@@](O)(CO)[C@H]2O1.
What is the InChIKey of (3aR,7R,7aS)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The InChIKey is KUHSTSBQRXUAPJ-IJEWVQPXSA-N. The full InChI is InChI=1S/C16H23NO4/c1-15(2)20-13-9-17(8-12-6-4-3-5-7-12)10-16(19,11-18)14(13)21-15/h3-7,13-14,18-19H,8-11H2,1-2H3/t13-,14+,16-/m1/s1.
What are the key properties of (3aR,7R,7aS)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol?
(3aR,7R,7aS)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol has a molecular weight of 293.36 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol is sourced from PubChem (CID 11150526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).