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

C35H36O6 — CID 175814041

IUPAC2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
SMILESc1ccc(COCC23COC(O2)C(OCc2ccccc2)C(OCc2ccccc2)C3OCc2ccccc2)cc1
InChIInChI=1S/C35H36O6/c1-5-13-27(14-6-1)21-36-25-35-26-40-34(41-35)32(38-23-29-17-9-3-10-18-29)31(37-22-28-15-7-2-8-16-28)33(35)39-24-30-19-11-4-12-20-30/h1-20,31-34H,21-26H2
InChIKeyINOMIMVBAPULRU-UHFFFAOYSA-N
MW552.67 g/mol
LogP6.08
Rot. Bonds13

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

2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 175814041) has the molecular formula C35H36O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is 2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
PubChem CID175814041
Molecular FormulaC35H36O6
Molecular Weight552.67 g/mol
Exact Mass552.25
IUPAC Name2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
SMILESc1ccc(COCC23COC(O2)C(OCc2ccccc2)C(OCc2ccccc2)C3OCc2ccccc2)cc1
InChIInChI=1S/C35H36O6/c1-5-13-27(14-6-1)21-36-25-35-26-40-34(41-35)32(38-23-29-17-9-3-10-18-29)31(37-22-28-15-7-2-8-16-28)33(35)39-24-30-19-11-4-12-20-30/h1-20,31-34H,21-26H2
InChIKeyINOMIMVBAPULRU-UHFFFAOYSA-N
XLogP6.08
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 163488560
[(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 174043893
1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
CID 175814044
(1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane
CID 100938642
[(1R,2S,3R,4R,5S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl] 2-bromobenzoate
CID 102245632
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
(1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol
CID 15484325
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 57310848
(3aR,4S,5R,6R,6aS)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide
CID 10746180
(3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide
CID 10555593
(1S,3S,4S,7S)-7-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methoxymethyl]-3-naphthalen-1-yl-2,5-dioxabicyclo[2.2.1]heptane
CID 10929334

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of 2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane (CID 175814041) is 2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for 2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for 2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane is c1ccc(COCC23COC(O2)C(OCc2ccccc2)C(OCc2ccccc2)C3OCc2ccccc2)cc1.
What is the InChIKey of 2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is INOMIMVBAPULRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O6/c1-5-13-27(14-6-1)21-36-25-35-26-40-34(41-35)32(38-23-29-17-9-3-10-18-29)31(37-22-28-15-7-2-8-16-28)33(35)39-24-30-19-11-4-12-20-30/h1-20,31-34H,21-26H2.
What are the key properties of 2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane?
2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 552.67 g/mol, XLogP of 6.08, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 175814041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).