1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene

C50H50O4 — CID 67460237

IUPAC1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene
SMILESCCc1ccc(Cc2cccc(C3=C[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c2)cc1
InChIInChI=1S/C50H50O4/c1-2-38-26-28-39(29-27-38)30-44-24-15-25-45(31-44)47-32-46(37-51-33-40-16-7-3-8-17-40)48(52-34-41-18-9-4-10-19-41)50(54-36-43-22-13-6-14-23-43)49(47)53-35-42-20-11-5-12-21-42/h3-29,31-32,46,48-50H,2,30,33-37H2,1H3/t46-,48-,49+,50+/m1/s1
InChIKeyRMUVINVOWIDRRR-SALJPSJLSA-N
MW714.95 g/mol
LogP10.83
Rot. Bonds17

About 1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene

1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene (PubChem CID 67460237) has the molecular formula C50H50O4 and a molecular weight of 714.95 g/mol. Its IUPAC name is 1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene.

Molecular Properties

Compound Name1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene
PubChem CID67460237
Molecular FormulaC50H50O4
Molecular Weight714.95 g/mol
Exact Mass714.37
IUPAC Name1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene
SMILESCCc1ccc(Cc2cccc(C3=C[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c2)cc1
InChIInChI=1S/C50H50O4/c1-2-38-26-28-39(29-27-38)30-44-24-15-25-45(31-44)47-32-46(37-51-33-40-16-7-3-8-17-40)48(52-34-41-18-9-4-10-19-41)50(54-36-43-22-13-6-14-23-43)49(47)53-35-42-20-11-5-12-21-42/h3-29,31-32,46,48-50H,2,30,33-37H2,1H3/t46-,48-,49+,50+/m1/s1
InChIKeyRMUVINVOWIDRRR-SALJPSJLSA-N
XLogP10.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.95
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-4-[[3-[(3R,4R,5R,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene
CID 67460238
1-chloro-2-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]-4-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]benzene
CID 59235334
(3R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-ol
CID 154551605
1-ethyl-4-(phenylmethoxymethyl)benzene
CID 123410479
(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
(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
1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene
CID 91441898
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 10811839
1-benzyl-4-ethylbenzene;methane
CID 144571765
(2S,3R,4R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole
CID 24864608
[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
(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
CID 158056733

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene?
The IUPAC name of 1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene (CID 67460237) is 1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene.
What is the SMILES notation for 1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene?
The canonical SMILES for 1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene is CCc1ccc(Cc2cccc(C3=C[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c2)cc1.
What is the InChIKey of 1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene?
The InChIKey is RMUVINVOWIDRRR-SALJPSJLSA-N. The full InChI is InChI=1S/C50H50O4/c1-2-38-26-28-39(29-27-38)30-44-24-15-25-45(31-44)47-32-46(37-51-33-40-16-7-3-8-17-40)48(52-34-41-18-9-4-10-19-41)50(54-36-43-22-13-6-14-23-43)49(47)53-35-42-20-11-5-12-21-42/h3-29,31-32,46,48-50H,2,30,33-37H2,1H3/t46-,48-,49+,50+/m1/s1.
What are the key properties of 1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene?
1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene has a molecular weight of 714.95 g/mol, XLogP of 10.83, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[3-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]phenyl]methyl]benzene is sourced from PubChem (CID 67460237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).