1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane

C28H29IO5 — CID 175814044

IUPAC1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
SMILESICC12COC(O1)C(OCc1ccccc1)C(OCc1ccccc1)C2OCc1ccccc1
InChIInChI=1S/C28H29IO5/c29-19-28-20-33-27(34-28)25(31-17-22-12-6-2-7-13-22)24(30-16-21-10-4-1-5-11-21)26(28)32-18-23-14-8-3-9-15-23/h1-15,24-27H,16-20H2
InChIKeyKNEBWWVGNGBWNE-UHFFFAOYSA-N
MW572.44 g/mol
LogP5.30
Rot. Bonds10

About 1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane

1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 175814044) has the molecular formula C28H29IO5 and a molecular weight of 572.44 g/mol. Its IUPAC name is 1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
PubChem CID175814044
Molecular FormulaC28H29IO5
Molecular Weight572.44 g/mol
Exact Mass572.11
IUPAC Name1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
SMILESICC12COC(O1)C(OCc1ccccc1)C(OCc1ccccc1)C2OCc1ccccc1
InChIInChI=1S/C28H29IO5/c29-19-28-20-33-27(34-28)25(31-17-22-12-6-2-7-13-22)24(30-16-21-10-4-1-5-11-21)26(28)32-18-23-14-8-3-9-15-23/h1-15,24-27H,16-20H2
InChIKeyKNEBWWVGNGBWNE-UHFFFAOYSA-N
XLogP5.30
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.44
LogP ≤ 55.30
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'}

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Related Compounds

[(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 174043893
2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 175814041
(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 163488560
[(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate
CID 102245632
[(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 140600133
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane
CID 101140893
(5S,6S,7R,8R)-5,6,7,8-tetrakis(phenylmethoxy)-4-oxa-1,2-diazaspiro[2.5]oct-1-ene
CID 10886007
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631
(2S,3R,4S,5R)-2-chloro-3,4,5-tris(phenylmethoxy)oxane
CID 129175845
(1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane
CID 100938642
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of 1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane (CID 175814044) is 1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for 1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for 1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane is ICC12COC(O1)C(OCc1ccccc1)C(OCc1ccccc1)C2OCc1ccccc1.
What is the InChIKey of 1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is KNEBWWVGNGBWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29IO5/c29-19-28-20-33-27(34-28)25(31-17-22-12-6-2-7-13-22)24(30-16-21-10-4-1-5-11-21)26(28)32-18-23-14-8-3-9-15-23/h1-15,24-27H,16-20H2.
What are the key properties of 1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane?
1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 572.44 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 175814044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).