(1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane

C12H21NO4 — CID 10377124

IUPAC(1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane
SMILESCO[C@@H]1CC[C@H]2NC[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1
InChIInChI=1S/C12H21NO4/c1-12(2)16-8-6-13-7-4-5-9(14-3)15-10(7)11(8)17-12/h7-11,13H,4-6H2,1-3H3/t7-,8+,9+,10+,11-/m1/s1
InChIKeyCPVORSOMYKDWGJ-ORMBPQIASA-N
MW243.30 g/mol
LogP0.63
Rot. Bonds1

About (1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane

(1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane (PubChem CID 10377124) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name(1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane
PubChem CID10377124
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane
SMILESCO[C@@H]1CC[C@H]2NC[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1
InChIInChI=1S/C12H21NO4/c1-12(2)16-8-6-13-7-4-5-9(14-3)15-10(7)11(8)17-12/h7-11,13H,4-6H2,1-3H3/t7-,8+,9+,10+,11-/m1/s1
InChIKeyCPVORSOMYKDWGJ-ORMBPQIASA-N
XLogP0.63
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane with MolForge

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Related Compounds

(1R,2R,6S,9R,12R)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane
CID 10243500
(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 14101280
(1R,6R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecane
CID 71169382
(E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol
CID 71604951
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine
CID 55303426
7-methoxy-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane
CID 533685
(2S,5R)-2-methoxy-5-[(2R,5S)-5-methoxyoxolan-2-yl]oxolane
CID 71424305
(1S,2R,6R,8R,11R)-11-[[(1S,2R,6R,8R,11S)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-yl]oxy]-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane
CID 72723980
(1R,2S,6R,7R,9R)-7-methoxy-4,4,12,12-tetramethyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 14077905
(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874883
(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874878
[(3aS,4S,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane
CID 11652182

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of (1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane (CID 10377124) is (1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for (1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for (1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane is CO[C@@H]1CC[C@H]2NC[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1.
What is the InChIKey of (1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane?
The InChIKey is CPVORSOMYKDWGJ-ORMBPQIASA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2)16-8-6-13-7-4-5-9(14-3)15-10(7)11(8)17-12/h7-11,13H,4-6H2,1-3H3/t7-,8+,9+,10+,11-/m1/s1.
What are the key properties of (1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane?
(1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane has a molecular weight of 243.30 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,9R,12S)-12-methoxy-4,4-dimethyl-3,5,13-trioxa-8-azatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 10377124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).