4-(3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-2-yl)phenol

C12H15NO3 — CID 115062591

IUPAC4-(3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-2-yl)phenol
SMILESOc1ccc(C2OC3CCNCC3O2)cc1
InChIInChI=1S/C12H15NO3/c14-9-3-1-8(2-4-9)12-15-10-5-6-13-7-11(10)16-12/h1-4,10-14H,5-7H2
InChIKeyFPNXPJFZDHQNED-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.17
Rot. Bonds1

About 4-(3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-2-yl)phenol

4-(3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-2-yl)phenol (PubChem CID 115062591) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-2-yl)phenol.

Molecular Properties

Compound Name4-(3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-2-yl)phenol
PubChem CID115062591
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-(3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-2-yl)phenol
SMILESOc1ccc(C2OC3CCNCC3O2)cc1
InChIInChI=1S/C12H15NO3/c14-9-3-1-8(2-4-9)12-15-10-5-6-13-7-11(10)16-12/h1-4,10-14H,5-7H2
InChIKeyFPNXPJFZDHQNED-UHFFFAOYSA-N
XLogP1.17
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-2-yl)phenol?
The IUPAC name of 4-(3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-2-yl)phenol (CID 115062591) is 4-(3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-2-yl)phenol.
What is the SMILES notation for 4-(3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-2-yl)phenol?
The canonical SMILES for 4-(3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-2-yl)phenol is Oc1ccc(C2OC3CCNCC3O2)cc1.
What is the InChIKey of 4-(3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-2-yl)phenol?
The InChIKey is FPNXPJFZDHQNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-9-3-1-8(2-4-9)12-15-10-5-6-13-7-11(10)16-12/h1-4,10-14H,5-7H2.
What are the key properties of 4-(3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-2-yl)phenol?
4-(3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-2-yl)phenol has a molecular weight of 221.26 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-2-yl)phenol is sourced from PubChem (CID 115062591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).