1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole

C44H44FNO5 — CID 69245115

IUPAC1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole
SMILESCOc1ccc(Cc2cn([C@@H]3O[C@H](CF)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3cc(C)ccc23)cc1
InChIInChI=1S/C44H44FNO5/c1-31-18-23-38-36(25-32-19-21-37(47-2)22-20-32)27-46(39(38)24-31)44-43(50-30-35-16-10-5-11-17-35)42(49-29-34-14-8-4-9-15-34)41(40(26-45)51-44)48-28-33-12-6-3-7-13-33/h3-24,27,40-44H,25-26,28-30H2,1-2H3/t40-,41-,42+,43-,44-/m1/s1
InChIKeyWPYPSGAJJZWZEY-LUKFIAJXSA-N
MW685.84 g/mol
LogP9.17
Rot. Bonds14

About 1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole

1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole (PubChem CID 69245115) has the molecular formula C44H44FNO5 and a molecular weight of 685.84 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole
PubChem CID69245115
Molecular FormulaC44H44FNO5
Molecular Weight685.84 g/mol
Exact Mass685.32
IUPAC Name1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole
SMILESCOc1ccc(Cc2cn([C@@H]3O[C@H](CF)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3cc(C)ccc23)cc1
InChIInChI=1S/C44H44FNO5/c1-31-18-23-38-36(25-32-19-21-37(47-2)22-20-32)27-46(39(38)24-31)44-43(50-30-35-16-10-5-11-17-35)42(49-29-34-14-8-4-9-15-34)41(40(26-45)51-44)48-28-33-12-6-3-7-13-33/h3-24,27,40-44H,25-26,28-30H2,1-2H3/t40-,41-,42+,43-,44-/m1/s1
InChIKeyWPYPSGAJJZWZEY-LUKFIAJXSA-N
XLogP9.17
TPSA51.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.84
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole with MolForge

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Related Compounds

3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole
CID 58242640
(3S,6R)-2-(fluoromethyl)-6-(4-methylphenoxy)-3,4,5-tris(phenylmethoxy)oxane
CID 134423333
3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
CID 69244545
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[3-[[4-(hydroxymethyl)phenyl]methyl]-6-methylindol-1-yl]oxane-3,4,5-triol
CID 59739796
(2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740050
(2S,3S,4S,5R,6R)-2-[3-[(4-methoxyphenyl)methyl]-4-methylphenyl]-6-(2-phenylethyl)-3,4,5-tris(phenylmethoxy)oxane;hydrate
CID 159854935
[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 171773771
5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 87748609
(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,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
[(2R,3R,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11365130

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole?
The IUPAC name of 1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole (CID 69245115) is 1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole.
What is the SMILES notation for 1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole?
The canonical SMILES for 1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole is COc1ccc(Cc2cn([C@@H]3O[C@H](CF)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3cc(C)ccc23)cc1.
What is the InChIKey of 1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole?
The InChIKey is WPYPSGAJJZWZEY-LUKFIAJXSA-N. The full InChI is InChI=1S/C44H44FNO5/c1-31-18-23-38-36(25-32-19-21-37(47-2)22-20-32)27-46(39(38)24-31)44-43(50-30-35-16-10-5-11-17-35)42(49-29-34-14-8-4-9-15-34)41(40(26-45)51-44)48-28-33-12-6-3-7-13-33/h3-24,27,40-44H,25-26,28-30H2,1-2H3/t40-,41-,42+,43-,44-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole?
1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole has a molecular weight of 685.84 g/mol, XLogP of 9.17, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole is sourced from PubChem (CID 69245115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).