1-chloro-2-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]-4-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]benzene

C49H47ClO5 — CID 59235334

IUPAC1-chloro-2-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]-4-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]benzene
SMILES[2H]C([2H])([2H])Oc1ccc(C([2H])([2H])c2cc(C3=C[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C49H47ClO5/c1-51-44-25-22-36(23-26-44)28-42-29-41(24-27-46(42)50)45-30-43(35-52-31-37-14-6-2-7-15-37)47(53-32-38-16-8-3-9-17-38)49(55-34-40-20-12-5-13-21-40)48(45)54-33-39-18-10-4-11-19-39/h2-27,29-30,43,47-49H,28,31-35H2,1H3/t43-,47-,48+,49+/m1/s1/i1D3,28D2
InChIKeyJYTSLPQMWLEBAF-ZRUZQPOBSA-N
MW756.39 g/mol
LogP10.93
Rot. Bonds18

About 1-chloro-2-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]-4-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]benzene

1-chloro-2-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]-4-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]benzene (PubChem CID 59235334) has the molecular formula C49H47ClO5 and a molecular weight of 756.39 g/mol. Its IUPAC name is 1-chloro-2-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]-4-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name1-chloro-2-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]-4-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]benzene
PubChem CID59235334
Molecular FormulaC49H47ClO5
Molecular Weight756.39 g/mol
Exact Mass755.34
IUPAC Name1-chloro-2-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]-4-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]benzene
SMILES[2H]C([2H])([2H])Oc1ccc(C([2H])([2H])c2cc(C3=C[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C49H47ClO5/c1-51-44-25-22-36(23-26-44)28-42-29-41(24-27-46(42)50)45-30-43(35-52-31-37-14-6-2-7-15-37)47(53-32-38-16-8-3-9-17-38)49(55-34-40-20-12-5-13-21-40)48(45)54-33-39-18-10-4-11-19-39/h2-27,29-30,43,47-49H,28,31-35H2,1H3/t43-,47-,48+,49+/m1/s1/i1D3,28D2
InChIKeyJYTSLPQMWLEBAF-ZRUZQPOBSA-N
XLogP10.93
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.39
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-chloro-2-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]-4-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]benzene with MolForge

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Related Compounds

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
(2S,3S,4R,5R,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59899439
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-propan-2-yloxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thiane
CID 59738436
(2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
CID 145042215
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45101346
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)thiane
CID 58238984
1-[(4-methoxyphenyl)methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 58622824
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163
1-chloro-2-[(4-ethylphenyl)methyl]-4-[(1S,3R,6S)-2-methylidene-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexyl]benzene
CID 91441898
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]-4-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]benzene?
The IUPAC name of 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) is 1-chloro-2-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]-4-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]benzene.
What is the SMILES notation for 1-chloro-2-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]-4-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]benzene?
The canonical SMILES for 1-chloro-2-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]-4-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]benzene is [2H]C([2H])([2H])Oc1ccc(C([2H])([2H])c2cc(C3=C[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc2Cl)cc1.
What is the InChIKey of 1-chloro-2-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]-4-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]benzene?
The InChIKey is JYTSLPQMWLEBAF-ZRUZQPOBSA-N. The full InChI is InChI=1S/C49H47ClO5/c1-51-44-25-22-36(23-26-44)28-42-29-41(24-27-46(42)50)45-30-43(35-52-31-37-14-6-2-7-15-37)47(53-32-38-16-8-3-9-17-38)49(55-34-40-20-12-5-13-21-40)48(45)54-33-39-18-10-4-11-19-39/h2-27,29-30,43,47-49H,28,31-35H2,1H3/t43-,47-,48+,49+/m1/s1/i1D3,28D2.
What are the key properties of 1-chloro-2-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]-4-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]benzene?
1-chloro-2-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]-4-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]benzene has a molecular weight of 756.39 g/mol, XLogP of 10.93, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[dideuterio-[4-(trideuteriomethoxy)phenyl]methyl]-4-[(3R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexen-1-yl]benzene is sourced from PubChem (CID 59235334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).