(6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C16H27IO6 — CID 135016588

IUPAC(6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(COCCCCI)O[C@@H]2O1
InChIInChI=1S/C16H27IO6/c1-15(2)20-11-10(9-18-8-6-5-7-17)19-14-13(12(11)21-15)22-16(3,4)23-14/h10-14H,5-9H2,1-4H3/t10?,11-,12?,13?,14+/m0/s1
InChIKeyIMQDGARDVVKUTE-ARDLJMPDSA-N
MW442.29 g/mol
LogP2.61
Rot. Bonds6

About (6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 135016588) has the molecular formula C16H27IO6 and a molecular weight of 442.29 g/mol. Its IUPAC name is (6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID135016588
Molecular FormulaC16H27IO6
Molecular Weight442.29 g/mol
Exact Mass442.09
IUPAC Name(6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)OC2C3OC(C)(C)O[C@H]3C(COCCCCI)O[C@@H]2O1
InChIInChI=1S/C16H27IO6/c1-15(2)20-11-10(9-18-8-6-5-7-17)19-14-13(12(11)21-15)22-16(3,4)23-14/h10-14H,5-9H2,1-4H3/t10?,11-,12?,13?,14+/m0/s1
InChIKeyIMQDGARDVVKUTE-ARDLJMPDSA-N
XLogP2.61
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(dodecoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 3637356
(1S,2R,6R,9S)-4,4,11,11-tetramethyl-8-(undecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 6617429
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(octadecoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 98392314
(1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-8-(propoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7387998
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(propoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7014196
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-8-(3-methylbutoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 100509606
(1R,2R,6S,8S,9R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11896203
(2R,6R,8R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134973745
1,3-bis[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propan-2-ol
CID 102472736
4-butyl-4-[3-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]propyl]morpholin-4-ium chloride
CID 82017505
CID 98398531
CID 98398531
(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

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 135016588) is (6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)OC2C3OC(C)(C)O[C@H]3C(COCCCCI)O[C@@H]2O1.
What is the InChIKey of (6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is IMQDGARDVVKUTE-ARDLJMPDSA-N. The full InChI is InChI=1S/C16H27IO6/c1-15(2)20-11-10(9-18-8-6-5-7-17)19-14-13(12(11)21-15)22-16(3,4)23-14/h10-14H,5-9H2,1-4H3/t10?,11-,12?,13?,14+/m0/s1.
What are the key properties of (6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 442.29 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-8-(4-iodobutoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 135016588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).