(1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one

C10H15NO5 — CID 11107133

IUPAC(1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1COC(=O)N1C[C@H]2O
InChIInChI=1S/C10H15NO5/c1-10(2)15-7-5-4-14-9(13)11(5)3-6(12)8(7)16-10/h5-8,12H,3-4H2,1-2H3/t5-,6-,7-,8+/m1/s1
InChIKeyOEXYMGLPNOXORU-XUTVFYLZSA-N
MW229.23 g/mol
LogP-0.30
Rot. Bonds

About (1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one

(1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one (PubChem CID 11107133) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is (1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one.

Molecular Properties

Compound Name(1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one
PubChem CID11107133
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name(1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1COC(=O)N1C[C@H]2O
InChIInChI=1S/C10H15NO5/c1-10(2)15-7-5-4-14-9(13)11(5)3-6(12)8(7)16-10/h5-8,12H,3-4H2,1-2H3/t5-,6-,7-,8+/m1/s1
InChIKeyOEXYMGLPNOXORU-XUTVFYLZSA-N
XLogP-0.30
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one with MolForge

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Related Compounds

(5R,6R,7S,8R,8aR)-5,6,7,8-tetrahydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 10632038
(5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 46900335
Gaemvfbcszkqaj-rwopyejcsa-
CID 11413061
(6S,7R,8R,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 14890688
(5R,6S,7S,8S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 117906903
tert-butyl (3aR,4S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 42598100
(6S,8aR)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 135041943
(1R,5R,6R,7S,8aR)-6,7-dihydroxy-5-(hydroxymethyl)-1-pentylhexahydro-3H-oxazolo[3,4-a]pyridin-3-one
CID 168353676
Gaemvfbcszkqaj-qzabapfnsa-
CID 11264187
(6S,7R,8S,8aR)-6,7,8-trihydroxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 54753457
tert-butyl (3'aR,4S,7'S)-7'-hydroxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-carboxylate
CID 58766038
(3'aR,4S,7'S)-7'-hydroxy-2,2,3'-trimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one
CID 58766062

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one?
The IUPAC name of (1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one (CID 11107133) is (1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one.
What is the SMILES notation for (1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one?
The canonical SMILES for (1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one is CC1(C)O[C@@H]2[C@H](O1)[C@H]1COC(=O)N1C[C@H]2O.
What is the InChIKey of (1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one?
The InChIKey is OEXYMGLPNOXORU-XUTVFYLZSA-N. The full InChI is InChI=1S/C10H15NO5/c1-10(2)15-7-5-4-14-9(13)11(5)3-6(12)8(7)16-10/h5-8,12H,3-4H2,1-2H3/t5-,6-,7-,8+/m1/s1.
What are the key properties of (1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one?
(1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one has a molecular weight of 229.23 g/mol, XLogP of -0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-7-hydroxy-4,4-dimethyl-3,5,11-trioxa-9-azatricyclo[7.3.0.02,6]dodecan-10-one is sourced from PubChem (CID 11107133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).