phenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate

C32H42O13 — CID 67929786

IUPACphenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C(O)COCCO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C18H28O12.C14H14O/c1-9(20)26-8-14-16(27-10(2)21)18(29-12(4)23)17(28-11(3)22)15(30-14)13(24)7-25-6-5-19;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h13-19,24H,5-8H2,1-4H3;1-10H,11-12H2/t13?,14-,15+,16-,17+,18+;/m1./s1
InChIKeyICHUAHCAOQWTCS-DPXACKFASA-N
MW634.68 g/mol
LogP1.89
Rot. Bonds14

About phenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate

phenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate (PubChem CID 67929786) has the molecular formula C32H42O13 and a molecular weight of 634.68 g/mol. Its IUPAC name is phenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Namephenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate
PubChem CID67929786
Molecular FormulaC32H42O13
Molecular Weight634.68 g/mol
Exact Mass634.26
IUPAC Namephenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C(O)COCCO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C18H28O12.C14H14O/c1-9(20)26-8-14-16(27-10(2)21)18(29-12(4)23)17(28-11(3)22)15(30-14)13(24)7-25-6-5-19;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h13-19,24H,5-8H2,1-4H3;1-10H,11-12H2/t13?,14-,15+,16-,17+,18+;/m1./s1
InChIKeyICHUAHCAOQWTCS-DPXACKFASA-N
XLogP1.89
TPSA173.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R)-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4-bis(phenylmethoxy)butan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10844164
[3,4-diacetyloxy-6-[2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162995087
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-5-(2-amino-2-oxoethyl)-6-[2-[2-[2-(2-hydroxy-3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 155433702
[(2R,3S,4S,5R,6R)-3-acetyloxy-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11858571
[(3R,4S,6S)-4,5-diacetyloxy-6-[(3R,4R,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 90079092
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-phenylmethoxycarbothioylsulfanyloxan-2-yl]methyl acetate
CID 134936581
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R)-1-phenylmethoxydecan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10952100

Frequently Asked Questions

What is the IUPAC name of phenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate?
The IUPAC name of phenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate (CID 67929786) is phenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for phenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate?
The canonical SMILES for phenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](C(O)COCCO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.c1ccc(COCc2ccccc2)cc1.
What is the InChIKey of phenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate?
The InChIKey is ICHUAHCAOQWTCS-DPXACKFASA-N. The full InChI is InChI=1S/C18H28O12.C14H14O/c1-9(20)26-8-14-16(27-10(2)21)18(29-12(4)23)17(28-11(3)22)15(30-14)13(24)7-25-6-5-19;1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h13-19,24H,5-8H2,1-4H3;1-10H,11-12H2/t13?,14-,15+,16-,17+,18+;/m1./s1.
What are the key properties of phenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate?
phenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate has a molecular weight of 634.68 g/mol, XLogP of 1.89, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethoxymethylbenzene;[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[1-hydroxy-2-(2-hydroxyethoxy)ethyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 67929786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).