2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C55H54O6 — CID 20825256

IUPAC2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCc1ccc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C55H54O6/c1-41-27-30-48(34-49(41)33-42-28-31-50(32-29-42)57-36-44-19-9-3-10-20-44)52-54(59-38-46-23-13-5-14-24-46)55(60-39-47-25-15-6-16-26-47)53(58-37-45-21-11-4-12-22-45)51(61-52)40-56-35-43-17-7-2-8-18-43/h2-32,34,51-55H,33,35-40H2,1H3
InChIKeySWSHZOQPQVOWTB-UHFFFAOYSA-N
MW811.03 g/mol
LogP11.58
Rot. Bonds19

About 2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 20825256) has the molecular formula C55H54O6 and a molecular weight of 811.03 g/mol. Its IUPAC name is 2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID20825256
Molecular FormulaC55H54O6
Molecular Weight811.03 g/mol
Exact Mass810.39
IUPAC Name2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESCc1ccc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C55H54O6/c1-41-27-30-48(34-49(41)33-42-28-31-50(32-29-42)57-36-44-19-9-3-10-20-44)52-54(59-38-46-23-13-5-14-24-46)55(60-39-47-25-15-6-16-26-47)53(58-37-45-21-11-4-12-22-45)51(61-52)40-56-35-43-17-7-2-8-18-43/h2-32,34,51-55H,33,35-40H2,1H3
InChIKeySWSHZOQPQVOWTB-UHFFFAOYSA-N
XLogP11.58
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.03
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
(2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate
CID 159854935
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 134498396
[4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methanol
CID 23572743
(2S,3S,4R,5R)-2-[2,4-bis(phenylmethoxy)phenyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 10604679
2-(3-methoxyphenyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 74036259
2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 86714094
(2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 150893456
3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine
CID 77260070
2-[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]acetonitrile
CID 67994956
N'-amino-2-[2-chloro-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanimidamide
CID 140617238

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of 2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 20825256) is 2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for 2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for 2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is Cc1ccc(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is SWSHZOQPQVOWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54O6/c1-41-27-30-48(34-49(41)33-42-28-31-50(32-29-42)57-36-44-19-9-3-10-20-44)52-54(59-38-46-23-13-5-14-24-46)55(60-39-47-25-15-6-16-26-47)53(58-37-45-21-11-4-12-22-45)51(61-52)40-56-35-43-17-7-2-8-18-43/h2-32,34,51-55H,33,35-40H2,1H3.
What are the key properties of 2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 811.03 g/mol, XLogP of 11.58, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 20825256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).