2-[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylphenol

C45H43FO5S — CID 123851175

IUPAC2-[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylphenol
SMILESCc1cc(O)c(C2OC(COCc3ccccc3)CC(OCc3ccccc3)C2OCc2ccccc2)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C45H43FO5S/c1-31-23-41(47)40(25-36(31)24-39-21-22-43(52-39)35-17-19-37(46)20-18-35)44-45(50-29-34-15-9-4-10-16-34)42(49-28-33-13-7-3-8-14-33)26-38(51-44)30-48-27-32-11-5-2-6-12-32/h2-23,25,38,42,44-45,47H,24,26-30H2,1H3
InChIKeyLMTWPCMJLDFZTP-UHFFFAOYSA-N
MW714.90 g/mol
LogP10.38
Rot. Bonds14

About 2-[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylphenol

2-[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylphenol (PubChem CID 123851175) has the molecular formula C45H43FO5S and a molecular weight of 714.90 g/mol. Its IUPAC name is 2-[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylphenol.

Molecular Properties

Compound Name2-[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylphenol
PubChem CID123851175
Molecular FormulaC45H43FO5S
Molecular Weight714.90 g/mol
Exact Mass714.28
IUPAC Name2-[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylphenol
SMILESCc1cc(O)c(C2OC(COCc3ccccc3)CC(OCc3ccccc3)C2OCc2ccccc2)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C45H43FO5S/c1-31-23-41(47)40(25-36(31)24-39-21-22-43(52-39)35-17-19-37(46)20-18-35)44-45(50-29-34-15-9-4-10-16-34)42(49-28-33-13-7-3-8-14-33)26-38(51-44)30-48-27-32-11-5-2-6-12-32/h2-23,25,38,42,44-45,47H,24,26-30H2,1H3
InChIKeyLMTWPCMJLDFZTP-UHFFFAOYSA-N
XLogP10.38
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.90
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3'R,4R,4'S,5'R,6'R)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methyl-3',4',5'-tris(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[1,3-benzodioxine-4,2'-oxane]
CID 148662009
(2S,3S,4S,5R,6S)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-2-(hydroxymethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carbaldehyde
CID 86685161
(2S,3S,4S,6S)-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11037694
2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 23080574
2-[(2S,3R,4S,6S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl-trimethylsilane
CID 67584239
4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 134832818
(2S,3R,4S,6S)-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxane
CID 70186984
2-[(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]-4,5-difluorophenol
CID 71480522
[(3R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate
CID 70971388
(2R,3R,4R,6R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 132544102
(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-5-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxolane-3,4-diol
CID 169439403
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylphenol?
The IUPAC name of 2-[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylphenol (CID 123851175) is 2-[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylphenol.
What is the SMILES notation for 2-[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylphenol?
The canonical SMILES for 2-[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylphenol is Cc1cc(O)c(C2OC(COCc3ccccc3)CC(OCc3ccccc3)C2OCc2ccccc2)cc1Cc1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylphenol?
The InChIKey is LMTWPCMJLDFZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43FO5S/c1-31-23-41(47)40(25-36(31)24-39-21-22-43(52-39)35-17-19-37(46)20-18-35)44-45(50-29-34-15-9-4-10-16-34)42(49-28-33-13-7-3-8-14-33)26-38(51-44)30-48-27-32-11-5-2-6-12-32/h2-23,25,38,42,44-45,47H,24,26-30H2,1H3.
What are the key properties of 2-[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylphenol?
2-[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylphenol has a molecular weight of 714.90 g/mol, XLogP of 10.38, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-5-methylphenol is sourced from PubChem (CID 123851175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).