(2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol

C49H51ClO7 — CID 141194981

IUPAC(2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol
SMILESOCCc1ccc(Cc2cc(C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O)CO)ccc2Cl)cc1
InChIInChI=1S/C49H51ClO7/c50-44-26-25-42(30-43(44)29-37-23-21-36(22-24-37)27-28-51)46(54-32-38-13-5-1-6-14-38)48(56-34-40-17-9-3-10-18-40)49(57-35-41-19-11-4-12-20-41)47(45(53)31-52)55-33-39-15-7-2-8-16-39/h1-26,30,45-49,51-53H,27-29,31-35H2/t45-,46?,47-,48+,49+/m1/s1
InChIKeyZXPOPONSPBZGKO-GGOWYIEVSA-N
MW787.39 g/mol
LogP8.83
Rot. Bonds22

About (2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol

(2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol (PubChem CID 141194981) has the molecular formula C49H51ClO7 and a molecular weight of 787.39 g/mol. Its IUPAC name is (2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol
PubChem CID141194981
Molecular FormulaC49H51ClO7
Molecular Weight787.39 g/mol
Exact Mass786.33
IUPAC Name(2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol
SMILESOCCc1ccc(Cc2cc(C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O)CO)ccc2Cl)cc1
InChIInChI=1S/C49H51ClO7/c50-44-26-25-42(30-43(44)29-37-23-21-36(22-24-37)27-28-51)46(54-32-38-13-5-1-6-14-38)48(56-34-40-17-9-3-10-18-40)49(57-35-41-19-11-4-12-20-41)47(45(53)31-52)55-33-39-15-7-2-8-16-39/h1-26,30,45-49,51-53H,27-29,31-35H2/t45-,46?,47-,48+,49+/m1/s1
InChIKeyZXPOPONSPBZGKO-GGOWYIEVSA-N
XLogP8.83
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.39
LogP ≤ 58.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol with MolForge

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Related Compounds

(2S,3R,4R,5S)-3,4-bis(phenylmethoxy)hexane-1,2,5,6-tetrol
CID 10893804
1-[4-chloro-3-[(4-phenylmethoxyphenyl)methyl]phenyl]-2,3-dihydroxypropan-1-one
CID 175442938
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
(2R,3S)-1-phenylmethoxybutane-1,2,3,4-tetrol
CID 69033542
(2R,3S,4S)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-hydroxy-2,3,4-tris(phenylmethoxy)hexane-1,5-dione
CID 175306498
6-phenylmethoxyheptane-1,2,3,4,5-pentol
CID 174419324
(2S,3S)-3-phenylmethoxybutane-1,2,4-triol
CID 10921802
2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal
CID 561693
[2,6-diacetyloxy-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4,5-bis(phenylmethoxy)hexyl] acetate
CID 123425570
4-bromo-1-chloro-2-[(4-phenylmethoxyphenyl)methyl]benzene
CID 66875668
(3R,4R,5R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)hexanal
CID 87262078
(2R,3S,4R)-5,5-bis(ethylsulfanyloxy)-3-phenylmethoxypentane-1,2,4-triol
CID 69403057

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol?
The IUPAC name of (2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol (CID 141194981) is (2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol.
What is the SMILES notation for (2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol?
The canonical SMILES for (2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol is OCCc1ccc(Cc2cc(C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O)CO)ccc2Cl)cc1.
What is the InChIKey of (2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol?
The InChIKey is ZXPOPONSPBZGKO-GGOWYIEVSA-N. The full InChI is InChI=1S/C49H51ClO7/c50-44-26-25-42(30-43(44)29-37-23-21-36(22-24-37)27-28-51)46(54-32-38-13-5-1-6-14-38)48(56-34-40-17-9-3-10-18-40)49(57-35-41-19-11-4-12-20-41)47(45(53)31-52)55-33-39-15-7-2-8-16-39/h1-26,30,45-49,51-53H,27-29,31-35H2/t45-,46?,47-,48+,49+/m1/s1.
What are the key properties of (2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol?
(2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol has a molecular weight of 787.39 g/mol, XLogP of 8.83, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-6-[4-chloro-3-[[4-(2-hydroxyethyl)phenyl]methyl]phenyl]-3,4,5,6-tetrakis(phenylmethoxy)hexane-1,2-diol is sourced from PubChem (CID 141194981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).