(1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol

C52H56O6 — CID 67460491

IUPAC(1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol
SMILESCCOc1ccc(Cc2ccc(CC)cc2)cc1[C@@]1(O)C[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C52H56O6/c1-3-39-25-27-40(28-26-39)31-45-29-30-48(55-4-2)47(32-45)52(53)33-46(38-54-34-41-17-9-5-10-18-41)49(56-35-42-19-11-6-12-20-42)50(57-36-43-21-13-7-14-22-43)51(52)58-37-44-23-15-8-16-24-44/h5-30,32,46,49-51,53H,3-4,31,33-38H2,1-2H3/t46-,49-,50?,51-,52+/m1/s1
InChIKeyNGHURMUQWRETCJ-HFKUJGOHSA-N
MW777.01 g/mol
LogP10.42
Rot. Bonds19

About (1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol

(1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol (PubChem CID 67460491) has the molecular formula C52H56O6 and a molecular weight of 777.01 g/mol. Its IUPAC name is (1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol
PubChem CID67460491
Molecular FormulaC52H56O6
Molecular Weight777.01 g/mol
Exact Mass776.41
IUPAC Name(1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol
SMILESCCOc1ccc(Cc2ccc(CC)cc2)cc1[C@@]1(O)C[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C52H56O6/c1-3-39-25-27-40(28-26-39)31-45-29-30-48(55-4-2)47(32-45)52(53)33-46(38-54-34-41-17-9-5-10-18-41)49(56-35-42-19-11-6-12-20-42)50(57-36-43-21-13-7-14-22-43)51(52)58-37-44-23-15-8-16-24-44/h5-30,32,46,49-51,53H,3-4,31,33-38H2,1-2H3/t46-,49-,50?,51-,52+/m1/s1
InChIKeyNGHURMUQWRETCJ-HFKUJGOHSA-N
XLogP10.42
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.01
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2-methoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 46202242
(3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 154551605
(3'R,4S,4'S,5'R,6'R)-6-[(4-ethylphenyl)methyl]-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[2,3-dihydrochromene-4,2'-oxane]
CID 86621845
(3R,4S,5S,6R)-2-[4-methyl-5-[(4-methylphenyl)methyl]-2-phenylmethoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 59243507
(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
1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene
CID 67460237
1-ethyl-4-[[3-[(3R,4R,5R,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene
CID 67460238
[(3'R,4S,4'S,5'R,6'R)-7-chloro-6-[(4-ethylphenyl)methyl]-2-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[3H-chromene-4,2'-oxane]-2-yl]methanol
CID 68794050
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
1-ethyl-4-(phenylmethoxymethyl)benzene
CID 123410479
[(1R,2R,3R,4R)-4-methoxy-2,3-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 101171372
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol?
The IUPAC name of (1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol (CID 67460491) is (1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol.
What is the SMILES notation for (1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol?
The canonical SMILES for (1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol is CCOc1ccc(Cc2ccc(CC)cc2)cc1[C@@]1(O)C[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol?
The InChIKey is NGHURMUQWRETCJ-HFKUJGOHSA-N. The full InChI is InChI=1S/C52H56O6/c1-3-39-25-27-40(28-26-39)31-45-29-30-48(55-4-2)47(32-45)52(53)33-46(38-54-34-41-17-9-5-10-18-41)49(56-35-42-19-11-6-12-20-42)50(57-36-43-21-13-7-14-22-43)51(52)58-37-44-23-15-8-16-24-44/h5-30,32,46,49-51,53H,3-4,31,33-38H2,1-2H3/t46-,49-,50?,51-,52+/m1/s1.
What are the key properties of (1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol?
(1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol has a molecular weight of 777.01 g/mol, XLogP of 10.42, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R,5R)-1-[2-ethoxy-5-[(4-ethylphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 67460491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).