(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane

C45H54O6 — CID 91448130

IUPAC(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
SMILESCC.COC.c1ccc(COC[C@H]2O[C@@H](Cc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C41H42O5.C2H6O.C2H6/c1-6-16-32(17-7-1)26-37-39(43-28-34-20-10-3-11-21-34)41(45-30-36-24-14-5-15-25-36)40(44-29-35-22-12-4-13-23-35)38(46-37)31-42-27-33-18-8-2-9-19-33;1-3-2;1-2/h1-25,37-41H,26-31H2;1-2H3;1-2H3/t37-,38+,39-,40+,41+;;/m0../s1
InChIKeyJPCDMKPXBHTAIK-LFBRJHSOSA-N
MW690.92 g/mol
LogP9.26
Rot. Bonds15

About (2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane

(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane (PubChem CID 91448130) has the molecular formula C45H54O6 and a molecular weight of 690.92 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
PubChem CID91448130
Molecular FormulaC45H54O6
Molecular Weight690.92 g/mol
Exact Mass690.39
IUPAC Name(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
SMILESCC.COC.c1ccc(COC[C@H]2O[C@@H](Cc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C41H42O5.C2H6O.C2H6/c1-6-16-32(17-7-1)26-37-39(43-28-34-20-10-3-11-21-34)41(45-30-36-24-14-5-15-25-36)40(44-29-35-22-12-4-13-23-35)38(46-37)31-42-27-33-18-8-2-9-19-33;1-3-2;1-2/h1-25,37-41H,26-31H2;1-2H3;1-2H3/t37-,38+,39-,40+,41+;;/m0../s1
InChIKeyJPCDMKPXBHTAIK-LFBRJHSOSA-N
XLogP9.26
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(2R,3S,4R,5R,6R)-2-[(4-nitrophenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71623393
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116
(2S,3R,4S,5R,6R)-4-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 70185855
(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane?
The IUPAC name of (2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane (CID 91448130) is (2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane.
What is the SMILES notation for (2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane?
The canonical SMILES for (2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane is CC.COC.c1ccc(COC[C@H]2O[C@@H](Cc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane?
The InChIKey is JPCDMKPXBHTAIK-LFBRJHSOSA-N. The full InChI is InChI=1S/C41H42O5.C2H6O.C2H6/c1-6-16-32(17-7-1)26-37-39(43-28-34-20-10-3-11-21-34)41(45-30-36-24-14-5-15-25-36)40(44-29-35-22-12-4-13-23-35)38(46-37)31-42-27-33-18-8-2-9-19-33;1-3-2;1-2/h1-25,37-41H,26-31H2;1-2H3;1-2H3/t37-,38+,39-,40+,41+;;/m0../s1.
What are the key properties of (2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane?
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane has a molecular weight of 690.92 g/mol, XLogP of 9.26, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane is sourced from PubChem (CID 91448130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).