(3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole

C13H18N2O3 — CID 100856358

IUPAC(3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole
SMILESC[C@H]1OC[C@@H]2[C@H](CO1)ON(C)[C@H]2c1cccnc1
InChIInChI=1S/C13H18N2O3/c1-9-16-7-11-12(8-17-9)18-15(2)13(11)10-4-3-5-14-6-10/h3-6,9,11-13H,7-8H2,1-2H3/t9-,11+,12-,13-/m0/s1
InChIKeyOSPFRGGWCRQSNH-RYDUCSDGSA-N
MW250.30 g/mol
LogP1.38
Rot. Bonds1

About (3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole

(3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole (PubChem CID 100856358) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole.

Molecular Properties

Compound Name(3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole
PubChem CID100856358
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole
SMILESC[C@H]1OC[C@@H]2[C@H](CO1)ON(C)[C@H]2c1cccnc1
InChIInChI=1S/C13H18N2O3/c1-9-16-7-11-12(8-17-9)18-15(2)13(11)10-4-3-5-14-6-10/h3-6,9,11-13H,7-8H2,1-2H3/t9-,11+,12-,13-/m0/s1
InChIKeyOSPFRGGWCRQSNH-RYDUCSDGSA-N
XLogP1.38
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole?
The IUPAC name of (3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole (CID 100856358) is (3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole.
What is the SMILES notation for (3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole?
The canonical SMILES for (3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole is C[C@H]1OC[C@@H]2[C@H](CO1)ON(C)[C@H]2c1cccnc1.
What is the InChIKey of (3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole?
The InChIKey is OSPFRGGWCRQSNH-RYDUCSDGSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-16-7-11-12(8-17-9)18-15(2)13(11)10-4-3-5-14-6-10/h3-6,9,11-13H,7-8H2,1-2H3/t9-,11+,12-,13-/m0/s1.
What are the key properties of (3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole?
(3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole has a molecular weight of 250.30 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,8aR)-2,6-dimethyl-3-pyridin-3-yl-3a,4,8,8a-tetrahydro-3H-[1,3]dioxepino[5,6-d][1,2]oxazole is sourced from PubChem (CID 100856358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).