2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol

C49H48BrClO7 — CID 86714094

IUPAC2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
SMILESCCOc1ccc(Cc2cc(C3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(O)c(Br)c2Cl)cc1
InChIInChI=1S/C49H48BrClO7/c1-2-54-40-25-23-34(24-26-40)27-39-28-41(45(52)43(50)44(39)51)46-48(56-31-37-19-11-5-12-20-37)49(57-32-38-21-13-6-14-22-38)47(55-30-36-17-9-4-10-18-36)42(58-46)33-53-29-35-15-7-3-8-16-35/h3-26,28,42,46-49,52H,2,27,29-33H2,1H3/t42-,46?,47-,48?,49+/m1/s1
InChIKeyJYDBLFUAUUHSJZ-MCFIGJSBSA-N
MW864.27 g/mol
LogP11.21
Rot. Bonds18

About 2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol

2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol (PubChem CID 86714094) has the molecular formula C49H48BrClO7 and a molecular weight of 864.27 g/mol. Its IUPAC name is 2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol.

Molecular Properties

Compound Name2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
PubChem CID86714094
Molecular FormulaC49H48BrClO7
Molecular Weight864.27 g/mol
Exact Mass862.23
IUPAC Name2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
SMILESCCOc1ccc(Cc2cc(C3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(O)c(Br)c2Cl)cc1
InChIInChI=1S/C49H48BrClO7/c1-2-54-40-25-23-34(24-26-40)27-39-28-41(45(52)43(50)44(39)51)46-48(56-31-37-19-11-5-12-20-37)49(57-32-38-21-13-6-14-22-38)47(55-30-36-17-9-4-10-18-36)42(58-46)33-53-29-35-15-7-3-8-16-35/h3-26,28,42,46-49,52H,2,27,29-33H2,1H3/t42-,46?,47-,48?,49+/m1/s1
InChIKeyJYDBLFUAUUHSJZ-MCFIGJSBSA-N
XLogP11.21
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.27
LogP ≤ 511.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol
CID 90086944
2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 89283894
[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
5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol
CID 90308358
2-[4-methyl-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 20825256
2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol
CID 90086937
2-bromo-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 90073477
(2S,3S,4R,5R)-2-[2,4-bis(phenylmethoxy)phenyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 10604679
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
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide
CID 90087042
(3S,4R,5R,6R)-2-[5-(bromomethyl)-4-chloro-2-fluorophenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 53330621

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol?
The IUPAC name of 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) is 2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol.
What is the SMILES notation for 2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol?
The canonical SMILES for 2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol is CCOc1ccc(Cc2cc(C3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(O)c(Br)c2Cl)cc1.
What is the InChIKey of 2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol?
The InChIKey is JYDBLFUAUUHSJZ-MCFIGJSBSA-N. The full InChI is InChI=1S/C49H48BrClO7/c1-2-54-40-25-23-34(24-26-40)27-39-28-41(45(52)43(50)44(39)51)46-48(56-31-37-19-11-5-12-20-37)49(57-32-38-21-13-6-14-22-38)47(55-30-36-17-9-4-10-18-36)42(58-46)33-53-29-35-15-7-3-8-16-35/h3-26,28,42,46-49,52H,2,27,29-33H2,1H3/t42-,46?,47-,48?,49+/m1/s1.
What are the key properties of 2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol?
2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol has a molecular weight of 864.27 g/mol, XLogP of 11.21, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol is sourced from PubChem (CID 86714094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).