(1S,2R,6S,8R)-11,11-dimethyl-3,7,10,12-tetraoxa-5-azatricyclo[6.4.0.02,6]dodecan-4-one

C9H13NO5 — CID 10867662

IUPAC(1S,2R,6S,8R)-11,11-dimethyl-3,7,10,12-tetraoxa-5-azatricyclo[6.4.0.02,6]dodecan-4-one
SMILESCC1(C)OC[C@H]2O[C@@H]3NC(=O)O[C@@H]3[C@H]2O1
InChIInChI=1S/C9H13NO5/c1-9(2)12-3-4-5(15-9)6-7(13-4)10-8(11)14-6/h4-7H,3H2,1-2H3,(H,10,11)/t4-,5+,6-,7+/m1/s1
InChIKeyKOXCCEYDGVDIPN-UCROKIRRSA-N
MW215.20 g/mol
LogP-0.03
Rot. Bonds

About (1S,2R,6S,8R)-11,11-dimethyl-3,7,10,12-tetraoxa-5-azatricyclo[6.4.0.02,6]dodecan-4-one

(1S,2R,6S,8R)-11,11-dimethyl-3,7,10,12-tetraoxa-5-azatricyclo[6.4.0.02,6]dodecan-4-one (PubChem CID 10867662) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is (1S,2R,6S,8R)-11,11-dimethyl-3,7,10,12-tetraoxa-5-azatricyclo[6.4.0.02,6]dodecan-4-one.

Molecular Properties

Compound Name(1S,2R,6S,8R)-11,11-dimethyl-3,7,10,12-tetraoxa-5-azatricyclo[6.4.0.02,6]dodecan-4-one
PubChem CID10867662
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name(1S,2R,6S,8R)-11,11-dimethyl-3,7,10,12-tetraoxa-5-azatricyclo[6.4.0.02,6]dodecan-4-one
SMILESCC1(C)OC[C@H]2O[C@@H]3NC(=O)O[C@@H]3[C@H]2O1
InChIInChI=1S/C9H13NO5/c1-9(2)12-3-4-5(15-9)6-7(13-4)10-8(11)14-6/h4-7H,3H2,1-2H3,(H,10,11)/t4-,5+,6-,7+/m1/s1
InChIKeyKOXCCEYDGVDIPN-UCROKIRRSA-N
XLogP-0.03
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,8R)-11,11-dimethyl-3,7,10,12-tetraoxa-5-azatricyclo[6.4.0.02,6]dodecan-4-one?
The IUPAC name of (1S,2R,6S,8R)-11,11-dimethyl-3,7,10,12-tetraoxa-5-azatricyclo[6.4.0.02,6]dodecan-4-one (CID 10867662) is (1S,2R,6S,8R)-11,11-dimethyl-3,7,10,12-tetraoxa-5-azatricyclo[6.4.0.02,6]dodecan-4-one.
What is the SMILES notation for (1S,2R,6S,8R)-11,11-dimethyl-3,7,10,12-tetraoxa-5-azatricyclo[6.4.0.02,6]dodecan-4-one?
The canonical SMILES for (1S,2R,6S,8R)-11,11-dimethyl-3,7,10,12-tetraoxa-5-azatricyclo[6.4.0.02,6]dodecan-4-one is CC1(C)OC[C@H]2O[C@@H]3NC(=O)O[C@@H]3[C@H]2O1.
What is the InChIKey of (1S,2R,6S,8R)-11,11-dimethyl-3,7,10,12-tetraoxa-5-azatricyclo[6.4.0.02,6]dodecan-4-one?
The InChIKey is KOXCCEYDGVDIPN-UCROKIRRSA-N. The full InChI is InChI=1S/C9H13NO5/c1-9(2)12-3-4-5(15-9)6-7(13-4)10-8(11)14-6/h4-7H,3H2,1-2H3,(H,10,11)/t4-,5+,6-,7+/m1/s1.
What are the key properties of (1S,2R,6S,8R)-11,11-dimethyl-3,7,10,12-tetraoxa-5-azatricyclo[6.4.0.02,6]dodecan-4-one?
(1S,2R,6S,8R)-11,11-dimethyl-3,7,10,12-tetraoxa-5-azatricyclo[6.4.0.02,6]dodecan-4-one has a molecular weight of 215.20 g/mol, XLogP of -0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,8R)-11,11-dimethyl-3,7,10,12-tetraoxa-5-azatricyclo[6.4.0.02,6]dodecan-4-one is sourced from PubChem (CID 10867662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).