(3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol

C13H21NO6 — CID 139039015

IUPAC(3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol
SMILESCO[C@]1(C)O[C@H]2[C@H](O)C[C@@H]3CON=C3[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C13H21NO6/c1-12(16-3)13(2,17-4)20-11-9-7(6-18-14-9)5-8(15)10(11)19-12/h7-8,10-11,15H,5-6H2,1-4H3/t7-,8-,10+,11+,12-,13-/m1/s1
InChIKeyDREDWDFICOVTMP-PFWIPMOTSA-N
MW287.31 g/mol
LogP0.26
Rot. Bonds2

About (3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol

(3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol (PubChem CID 139039015) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is (3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol.

Molecular Properties

Compound Name(3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol
PubChem CID139039015
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name(3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol
SMILESCO[C@]1(C)O[C@H]2[C@H](O)C[C@@H]3CON=C3[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C13H21NO6/c1-12(16-3)13(2,17-4)20-11-9-7(6-18-14-9)5-8(15)10(11)19-12/h7-8,10-11,15H,5-6H2,1-4H3/t7-,8-,10+,11+,12-,13-/m1/s1
InChIKeyDREDWDFICOVTMP-PFWIPMOTSA-N
XLogP0.26
TPSA78.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol?
The IUPAC name of (3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol (CID 139039015) is (3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol.
What is the SMILES notation for (3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol?
The canonical SMILES for (3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol is CO[C@]1(C)O[C@H]2[C@H](O)C[C@@H]3CON=C3[C@@H]2O[C@@]1(C)OC.
What is the InChIKey of (3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol?
The InChIKey is DREDWDFICOVTMP-PFWIPMOTSA-N. The full InChI is InChI=1S/C13H21NO6/c1-12(16-3)13(2,17-4)20-11-9-7(6-18-14-9)5-8(15)10(11)19-12/h7-8,10-11,15H,5-6H2,1-4H3/t7-,8-,10+,11+,12-,13-/m1/s1.
What are the key properties of (3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol?
(3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol has a molecular weight of 287.31 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5aS,7R,8R,9aS)-7,8-dimethoxy-7,8-dimethyl-3,3a,4,5,5a,9a-hexahydro-[1,4]dioxino[2,3-g][2,1]benzoxazol-5-ol is sourced from PubChem (CID 139039015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).