1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol

C53H57ClO7 — CID 59557722

IUPAC1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(COCC(C)O)cc2Cl)cc1
InChIInChI=1S/C53H57ClO7/c1-3-39-24-26-40(27-25-39)28-45-29-47(46(30-48(45)54)36-56-31-38(2)55)50-52(59-34-43-20-12-6-13-21-43)53(60-35-44-22-14-7-15-23-44)51(58-33-42-18-10-5-11-19-42)49(61-50)37-57-32-41-16-8-4-9-17-41/h4-27,29-30,38,49-53,55H,3,28,31-37H2,1-2H3/t38?,49-,50+,51-,52?,53+/m1/s1
InChIKeyQMQDKQGRYPPEIX-DWLLQGCWSA-N
MW841.49 g/mol
LogP10.80
Rot. Bonds21

About 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol

1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol (PubChem CID 59557722) has the molecular formula C53H57ClO7 and a molecular weight of 841.49 g/mol. Its IUPAC name is 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol.

Molecular Properties

Compound Name1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol
PubChem CID59557722
Molecular FormulaC53H57ClO7
Molecular Weight841.49 g/mol
Exact Mass840.38
IUPAC Name1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(COCC(C)O)cc2Cl)cc1
InChIInChI=1S/C53H57ClO7/c1-3-39-24-26-40(27-25-39)28-45-29-47(46(30-48(45)54)36-56-31-38(2)55)50-52(59-34-43-20-12-6-13-21-43)53(60-35-44-22-14-7-15-23-44)51(58-33-42-18-10-5-11-19-42)49(61-50)37-57-32-41-16-8-4-9-17-41/h4-27,29-30,38,49-53,55H,3,28,31-37H2,1-2H3/t38?,49-,50+,51-,52?,53+/m1/s1
InChIKeyQMQDKQGRYPPEIX-DWLLQGCWSA-N
XLogP10.80
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.49
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol with MolForge

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Related Compounds

[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]-dideuteriomethanol
CID 59235342
(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane
CID 89012348
(3S,4R,5R,6R)-2-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 53330621
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
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
(3S,3'R,4'S,5'R,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,2-dihydroindene-3,2'-oxane]-1-ol
CID 59013481
3-[[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methyl]-6-ethylpyridazine
CID 77260070
2-[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]naphthalen-2-yl]acetic acid
CID 67287387
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
[2-chloro-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy-tri(propan-2-yl)silane
CID 77260001
1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol
CID 155768067
(2R,3R,4R,5R,6R)-2-(3-chloro-5-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 150893456

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol?
The IUPAC name of 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol (CID 59557722) is 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol.
What is the SMILES notation for 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol?
The canonical SMILES for 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol is CCc1ccc(Cc2cc([C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(COCC(C)O)cc2Cl)cc1.
What is the InChIKey of 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol?
The InChIKey is QMQDKQGRYPPEIX-DWLLQGCWSA-N. The full InChI is InChI=1S/C53H57ClO7/c1-3-39-24-26-40(27-25-39)28-45-29-47(46(30-48(45)54)36-56-31-38(2)55)50-52(59-34-43-20-12-6-13-21-43)53(60-35-44-22-14-7-15-23-44)51(58-33-42-18-10-5-11-19-42)49(61-50)37-57-32-41-16-8-4-9-17-41/h4-27,29-30,38,49-53,55H,3,28,31-37H2,1-2H3/t38?,49-,50+,51-,52?,53+/m1/s1.
What are the key properties of 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol?
1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol has a molecular weight of 841.49 g/mol, XLogP of 10.80, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]methoxy]propan-2-ol is sourced from PubChem (CID 59557722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).