(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine

C11H19NO5 — CID 134275052

IUPAC(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](N)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H19NO5/c1-10(2)14-5-6(15-10)8(12)13-9-7(5)16-11(3,4)17-9/h5-9H,12H2,1-4H3/t5-,6+,7+,8-,9+/m0/s1
InChIKeyBXYOEXYATMNJCI-JTPBWFLFSA-N
MW245.28 g/mol
LogP0.30
Rot. Bonds

About (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine

(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine (PubChem CID 134275052) has the molecular formula C11H19NO5 and a molecular weight of 245.28 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine.

Molecular Properties

Compound Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine
PubChem CID134275052
Molecular FormulaC11H19NO5
Molecular Weight245.28 g/mol
Exact Mass245.13
IUPAC Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](N)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C11H19NO5/c1-10(2)14-5-6(15-10)8(12)13-9-7(5)16-11(3,4)17-9/h5-9H,12H2,1-4H3/t5-,6+,7+,8-,9+/m0/s1
InChIKeyBXYOEXYATMNJCI-JTPBWFLFSA-N
XLogP0.30
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine with MolForge

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Related Compounds

[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanamine
CID 7057290
(1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol
CID 23235836
(1S,2R,6R,8R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 70895184
(1S,2R,9S)-8-ethyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 138721407
(1R,2S,4R,5S,9S,10R)-7,7,12,12-tetramethyl-3,6,8,11,13-pentaoxatetracyclo[8.3.0.02,4.05,9]tridecane
CID 11413812
(1S,6S,9R)-8-ethynyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 88893456
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 58013640
[(1R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70451170
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 54200046
(1R,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbaldehyde
CID 11242348
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057262

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine?
The IUPAC name of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine (CID 134275052) is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine.
What is the SMILES notation for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine?
The canonical SMILES for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine is CC1(C)O[C@H]2[C@@H](O1)[C@@H](N)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine?
The InChIKey is BXYOEXYATMNJCI-JTPBWFLFSA-N. The full InChI is InChI=1S/C11H19NO5/c1-10(2)14-5-6(15-10)8(12)13-9-7(5)16-11(3,4)17-9/h5-9H,12H2,1-4H3/t5-,6+,7+,8-,9+/m0/s1.
What are the key properties of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine?
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine has a molecular weight of 245.28 g/mol, XLogP of 0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine is sourced from PubChem (CID 134275052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).