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

C8H15NO3 — CID 11480730

IUPAC(3aR,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESCC1(C)O[C@H]2[C@H](O)CNC[C@H]2O1
InChIInChI=1S/C8H15NO3/c1-8(2)11-6-4-9-3-5(10)7(6)12-8/h5-7,9-10H,3-4H2,1-2H3/t5-,6-,7+/m1/s1
InChIKeyAYRVEFWNEXJRHZ-QYNIQEEDSA-N
MW173.21 g/mol
LogP-0.53
Rot. Bonds

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

(3aR,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol (PubChem CID 11480730) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (3aR,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol.

Molecular Properties

Compound Name(3aR,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
PubChem CID11480730
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(3aR,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESCC1(C)O[C@H]2[C@H](O)CNC[C@H]2O1
InChIInChI=1S/C8H15NO3/c1-8(2)11-6-4-9-3-5(10)7(6)12-8/h5-7,9-10H,3-4H2,1-2H3/t5-,6-,7+/m1/s1
InChIKeyAYRVEFWNEXJRHZ-QYNIQEEDSA-N
XLogP-0.53
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The IUPAC name of (3aR,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol (CID 11480730) is (3aR,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol.
What is the SMILES notation for (3aR,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The canonical SMILES for (3aR,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol is CC1(C)O[C@H]2[C@H](O)CNC[C@H]2O1.
What is the InChIKey of (3aR,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The InChIKey is AYRVEFWNEXJRHZ-QYNIQEEDSA-N. The full InChI is InChI=1S/C8H15NO3/c1-8(2)11-6-4-9-3-5(10)7(6)12-8/h5-7,9-10H,3-4H2,1-2H3/t5-,6-,7+/m1/s1.
What are the key properties of (3aR,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol?
(3aR,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol has a molecular weight of 173.21 g/mol, XLogP of -0.53, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol is sourced from PubChem (CID 11480730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).