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

C37H40BrClO5 — CID 90086944

IUPAC2-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
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(Br)c(O)c2Cl)cc1
InChIInChI=1S/C37H40BrClO5/c1-4-31-24(3)35(42-22-26-12-8-6-9-13-26)37(43-23-27-14-10-7-11-15-27)36(44-31)30-21-28(33(39)34(40)32(30)38)20-25-16-18-29(19-17-25)41-5-2/h6-19,21,24,31,35-37,40H,4-5,20,22-23H2,1-3H3/t24-,31-,35+,36+,37?/m1/s1
InChIKeyQRWUHAMZXREYQV-HCGZQMTPSA-N
MW680.08 g/mol
LogP9.45
Rot. Bonds12

About 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

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 (PubChem CID 90086944) has the molecular formula C37H40BrClO5 and a molecular weight of 680.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID90086944
Molecular FormulaC37H40BrClO5
Molecular Weight680.08 g/mol
Exact Mass678.17
IUPAC Name2-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
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(Br)c(O)c2Cl)cc1
InChIInChI=1S/C37H40BrClO5/c1-4-31-24(3)35(42-22-26-12-8-6-9-13-26)37(43-23-27-14-10-7-11-15-27)36(44-31)30-21-28(33(39)34(40)32(30)38)20-25-16-18-29(19-17-25)41-5-2/h6-19,21,24,31,35-37,40H,4-5,20,22-23H2,1-3H3/t24-,31-,35+,36+,37?/m1/s1
InChIKeyQRWUHAMZXREYQV-HCGZQMTPSA-N
XLogP9.45
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.08
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[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
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
(Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol
CID 90308369
[(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol
CID 90308364
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
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 58403635
(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 145042222
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-5-methyl-3,4-bis(phenylmethoxy)oxolane
CID 130316170
N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide
CID 58403639
[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-5-methyloxan-4-yl] acetate
CID 58108950
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(Br)c(O)c2Cl)cc1.
What is the InChIKey of 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?
The InChIKey is QRWUHAMZXREYQV-HCGZQMTPSA-N. The full InChI is InChI=1S/C37H40BrClO5/c1-4-31-24(3)35(42-22-26-12-8-6-9-13-26)37(43-23-27-14-10-7-11-15-27)36(44-31)30-21-28(33(39)34(40)32(30)38)20-25-16-18-29(19-17-25)41-5-2/h6-19,21,24,31,35-37,40H,4-5,20,22-23H2,1-3H3/t24-,31-,35+,36+,37?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 680.08 g/mol, XLogP of 9.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90086944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).