(1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C11H17IO5 — CID 126487744

IUPAC(1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(CI)O[C@@H]3OC[C@H]2O1
InChIInChI=1S/C11H17IO5/c1-10(2)14-6-4-13-9-8(7(6)15-10)16-11(3,5-12)17-9/h6-9H,4-5H2,1-3H3/t6-,7-,8+,9+,11?/m1/s1
InChIKeyHERKAUPATOGRIE-MGFGZQEKSA-N
MW356.16 g/mol
LogP1.43
Rot. Bonds1

About (1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 126487744) has the molecular formula C11H17IO5 and a molecular weight of 356.16 g/mol. Its IUPAC name is (1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID126487744
Molecular FormulaC11H17IO5
Molecular Weight356.16 g/mol
Exact Mass356.01
IUPAC Name(1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H]3OC(C)(CI)O[C@@H]3OC[C@H]2O1
InChIInChI=1S/C11H17IO5/c1-10(2)14-6-4-13-9-8(7(6)15-10)16-11(3,5-12)17-9/h6-9H,4-5H2,1-3H3/t6-,7-,8+,9+,11?/m1/s1
InChIKeyHERKAUPATOGRIE-MGFGZQEKSA-N
XLogP1.43
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Related Compounds

(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134854494
(1R,9R)-11,11-dimethyl-3,5,7,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecane 4-oxide
CID 134986662
7-methoxy-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane
CID 533685
(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 7577064
[(6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol;ethane;ethanol;methane
CID 143329175
(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
CID 10465447
(1S,2S,6R,7S,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
CID 98453372
2,2-dimethyl-4-(2-methylpropyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 90830848
(3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
CID 130231338
(2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methylimino-iminoazanium
CID 6332686
(4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl)oxy-trimethylsilane
CID 91696465
(4S)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 89495539

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 126487744) is (1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)O[C@H]2[C@@H]3OC(C)(CI)O[C@@H]3OC[C@H]2O1.
What is the InChIKey of (1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is HERKAUPATOGRIE-MGFGZQEKSA-N. The full InChI is InChI=1S/C11H17IO5/c1-10(2)14-6-4-13-9-8(7(6)15-10)16-11(3,5-12)17-9/h6-9H,4-5H2,1-3H3/t6-,7-,8+,9+,11?/m1/s1.
What are the key properties of (1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 356.16 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,9R)-4-(iodomethyl)-4,11,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 126487744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).