(1R,2R,6R,8S,9R)-4,4,9-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane

C10H17NO3 — CID 163624931

IUPAC(1R,2R,6R,8S,9R)-4,4,9-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
SMILESC[C@@H]1CN[C@@H]2[C@H]1O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H17NO3/c1-5-4-11-6-7(5)12-9-8(6)13-10(2,3)14-9/h5-9,11H,4H2,1-3H3/t5-,6-,7+,8-,9-/m1/s1
InChIKeyHRFJZPQSNYNMKZ-SYHAXYEDSA-N
MW199.25 g/mol
LogP0.47
Rot. Bonds

About (1R,2R,6R,8S,9R)-4,4,9-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane

(1R,2R,6R,8S,9R)-4,4,9-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane (PubChem CID 163624931) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (1R,2R,6R,8S,9R)-4,4,9-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane.

Molecular Properties

Compound Name(1R,2R,6R,8S,9R)-4,4,9-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
PubChem CID163624931
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(1R,2R,6R,8S,9R)-4,4,9-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
SMILESC[C@@H]1CN[C@@H]2[C@H]1O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H17NO3/c1-5-4-11-6-7(5)12-9-8(6)13-10(2,3)14-9/h5-9,11H,4H2,1-3H3/t5-,6-,7+,8-,9-/m1/s1
InChIKeyHRFJZPQSNYNMKZ-SYHAXYEDSA-N
XLogP0.47
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,6R,8S,9R)-4,4,9-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane with MolForge

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Related Compounds

2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 130142145
(3aR,5R,6S,6aS)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11888642
(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 15450634
(3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 124744801
2,2-dimethyl-5-[(2R)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 135037394
(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
(3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 131036326
(3aR,4R,6S)-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 59042827
(3aS,5S,6S)-5-ethyl-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 91175665
[(1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] acetate
CID 10422539
(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
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl]methanol
CID 101334742

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8S,9R)-4,4,9-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane?
The IUPAC name of (1R,2R,6R,8S,9R)-4,4,9-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane (CID 163624931) is (1R,2R,6R,8S,9R)-4,4,9-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane.
What is the SMILES notation for (1R,2R,6R,8S,9R)-4,4,9-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane?
The canonical SMILES for (1R,2R,6R,8S,9R)-4,4,9-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane is C[C@@H]1CN[C@@H]2[C@H]1O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1R,2R,6R,8S,9R)-4,4,9-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane?
The InChIKey is HRFJZPQSNYNMKZ-SYHAXYEDSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-4-11-6-7(5)12-9-8(6)13-10(2,3)14-9/h5-9,11H,4H2,1-3H3/t5-,6-,7+,8-,9-/m1/s1.
What are the key properties of (1R,2R,6R,8S,9R)-4,4,9-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane?
(1R,2R,6R,8S,9R)-4,4,9-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane has a molecular weight of 199.25 g/mol, XLogP of 0.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8S,9R)-4,4,9-trimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane is sourced from PubChem (CID 163624931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).