(3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol

C9H17NO3 — CID 10797668

IUPAC(3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESCN1C[C@@H]2OC(C)(C)O[C@@H]2[C@@H](O)C1
InChIInChI=1S/C9H17NO3/c1-9(2)12-7-5-10(3)4-6(11)8(7)13-9/h6-8,11H,4-5H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyVCQMIZWSULPWTD-BIIVOSGPSA-N
MW187.24 g/mol
LogP-0.19
Rot. Bonds

About (3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol

(3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol (PubChem CID 10797668) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol.

Molecular Properties

Compound Name(3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
PubChem CID10797668
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
SMILESCN1C[C@@H]2OC(C)(C)O[C@@H]2[C@@H](O)C1
InChIInChI=1S/C9H17NO3/c1-9(2)12-7-5-10(3)4-6(11)8(7)13-9/h6-8,11H,4-5H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyVCQMIZWSULPWTD-BIIVOSGPSA-N
XLogP-0.19
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol with MolForge

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Launch Full Analysis

Related Compounds

4,4-Dimethoxy-1-methylpiperidin-3-ol
CID 13359910
1,3-Dioxolo4,5-cpyridin-7-ol, hexahydro-2,2,4-trimethyl-, (3aR,4S,7R,7aS)-
CID 11622468
(3aS,4R,7S,7aR)-2,2,4-trimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 452503
Glycosidase-IN-1
CID 15293848
5-Ethylhexahydro-[1,3]dioxolo[4,5-c]pyridine
CID 421237
(3aR,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 11480730
(2S,3R,4S,5R)-3-hydroxy-4,5-O-(1-methylethylidene)-2-methyl-piperidine
CID 139193242
5-ethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine;hydrochloride
CID 24192057
(3aR,7R,7aS)-5-(3-azidopropyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 122371884
rel-(3aS,7R,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 10464777
2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 12883269
(3aR,7aS)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 12883270

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The IUPAC name of (3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol (CID 10797668) is (3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol.
What is the SMILES notation for (3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The canonical SMILES for (3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol is CN1C[C@@H]2OC(C)(C)O[C@@H]2[C@@H](O)C1.
What is the InChIKey of (3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
The InChIKey is VCQMIZWSULPWTD-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2)12-7-5-10(3)4-6(11)8(7)13-9/h6-8,11H,4-5H2,1-3H3/t6-,7-,8+/m0/s1.
What are the key properties of (3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol?
(3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol has a molecular weight of 187.24 g/mol, XLogP of -0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-2,2,5-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol is sourced from PubChem (CID 10797668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).