(1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol

C33H36O5 — CID 166448543

IUPAC(1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol
SMILESCOc1ccc([C@@H](O)[C@H](C)[C@H](C)[C@@H](O)c2ccc(OCc3ccccc3)cc2OCc2ccccc2)cc1
InChIInChI=1S/C33H36O5/c1-23(32(34)27-14-16-28(36-3)17-15-27)24(2)33(35)30-19-18-29(37-21-25-10-6-4-7-11-25)20-31(30)38-22-26-12-8-5-9-13-26/h4-20,23-24,32-35H,21-22H2,1-3H3/t23-,24+,32+,33-/m1/s1
InChIKeyVGQVAOWPNPHPSS-CKRUJBHZSA-N
MW512.65 g/mol
LogP6.89
Rot. Bonds12

About (1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol

(1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol (PubChem CID 166448543) has the molecular formula C33H36O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is (1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol
PubChem CID166448543
Molecular FormulaC33H36O5
Molecular Weight512.65 g/mol
Exact Mass512.26
IUPAC Name(1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol
SMILESCOc1ccc([C@@H](O)[C@H](C)[C@H](C)[C@@H](O)c2ccc(OCc3ccccc3)cc2OCc2ccccc2)cc1
InChIInChI=1S/C33H36O5/c1-23(32(34)27-14-16-28(36-3)17-15-27)24(2)33(35)30-19-18-29(37-21-25-10-6-4-7-11-25)20-31(30)38-22-26-12-8-5-9-13-26/h4-20,23-24,32-35H,21-22H2,1-3H3/t23-,24+,32+,33-/m1/s1
InChIKeyVGQVAOWPNPHPSS-CKRUJBHZSA-N
XLogP6.89
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol with MolForge

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Related Compounds

(4-methoxyphenyl)-(7-methoxy-3-phenylmethoxynaphthalen-2-yl)methanol
CID 25132186
3-[2,4-bis(phenylmethoxy)phenyl]-1-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-ol
CID 139828511
2-[2,4-bis(phenylmethoxy)phenyl]-2-hydroxy-N,N-dimethylethanethioamide
CID 11122374
1-(4-methoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 170894473
3-[2,4-bis(phenylmethoxy)phenyl]butanal
CID 138513595
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
CID 138513593
3-methoxy-2-(4-methoxy-2-phenylmethoxyphenyl)-3-oxopropanoic acid
CID 138968259
(1S)-1-[2-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 78931365
1-[2-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 43504002
1-(4-ethoxy-2-phenylmethoxyphenyl)-3-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-ol
CID 139828459
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
(1R)-1-[4-methoxy-2-[(3-methylphenyl)methoxy]phenyl]ethanol
CID 82001197

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol?
The IUPAC name of (1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol (CID 166448543) is (1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol.
What is the SMILES notation for (1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol?
The canonical SMILES for (1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol is COc1ccc([C@@H](O)[C@H](C)[C@H](C)[C@@H](O)c2ccc(OCc3ccccc3)cc2OCc2ccccc2)cc1.
What is the InChIKey of (1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol?
The InChIKey is VGQVAOWPNPHPSS-CKRUJBHZSA-N. The full InChI is InChI=1S/C33H36O5/c1-23(32(34)27-14-16-28(36-3)17-15-27)24(2)33(35)30-19-18-29(37-21-25-10-6-4-7-11-25)20-31(30)38-22-26-12-8-5-9-13-26/h4-20,23-24,32-35H,21-22H2,1-3H3/t23-,24+,32+,33-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol?
(1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol has a molecular weight of 512.65 g/mol, XLogP of 6.89, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-1-[2,4-bis(phenylmethoxy)phenyl]-4-(4-methoxyphenyl)-2,3-dimethylbutane-1,4-diol is sourced from PubChem (CID 166448543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).