benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

C33H36O4 — CID 171558653

IUPACbenzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESc1ccc(COCC2OCCC(OCc3ccccc3)C2OCc2ccccc2)cc1.c1ccccc1
InChIInChI=1S/C27H30O4.C6H6/c1-4-10-22(11-5-1)18-28-21-26-27(31-20-24-14-8-3-9-15-24)25(16-17-29-26)30-19-23-12-6-2-7-13-23;1-2-4-6-5-3-1/h1-15,25-27H,16-21H2;1-6H
InChIKeyBDJPXPVBHBFPKF-UHFFFAOYSA-N
MW496.65 g/mol
LogP6.85
Rot. Bonds10

About benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (PubChem CID 171558653) has the molecular formula C33H36O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Namebenzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
PubChem CID171558653
Molecular FormulaC33H36O4
Molecular Weight496.65 g/mol
Exact Mass496.26
IUPAC Namebenzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESc1ccc(COCC2OCCC(OCc3ccccc3)C2OCc2ccccc2)cc1.c1ccccc1
InChIInChI=1S/C27H30O4.C6H6/c1-4-10-22(11-5-1)18-28-21-26-27(31-20-24-14-8-3-9-15-24)25(16-17-29-26)30-19-23-12-6-2-7-13-23;1-2-4-6-5-3-1/h1-15,25-27H,16-21H2;1-6H
InChIKeyBDJPXPVBHBFPKF-UHFFFAOYSA-N
XLogP6.85
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 16688925
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
2-[[(2R,3S,4R)-4-[carboxy(deuterio)methoxy]-3-phenylmethoxyoxan-2-yl]methoxy]-2-deuterioacetic acid
CID 139966608
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3S,4R)-4-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-amine
CID 11764105
(3S,4S)-3-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 135017778
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 166975544
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332
(2R,3S,4R)-6-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 53391581
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 53483097
(2S,5R)-2-fluoro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 149274731

Frequently Asked Questions

What is the IUPAC name of benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The IUPAC name of benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (CID 171558653) is benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.
What is the SMILES notation for benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The canonical SMILES for benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is c1ccc(COCC2OCCC(OCc3ccccc3)C2OCc2ccccc2)cc1.c1ccccc1.
What is the InChIKey of benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The InChIKey is BDJPXPVBHBFPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4.C6H6/c1-4-10-22(11-5-1)18-28-21-26-27(31-20-24-14-8-3-9-15-24)25(16-17-29-26)30-19-23-12-6-2-7-13-23;1-2-4-6-5-3-1/h1-15,25-27H,16-21H2;1-6H.
What are the key properties of benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane has a molecular weight of 496.65 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 171558653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).