1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone

C42H42O8 — CID 139096062

IUPAC1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone
SMILESCC(=O)c1c(O)cc(OCc2ccccc2)c([C@@H]2O[C@H](C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c1O
InChIInChI=1S/C42H42O8/c1-28(43)36-34(44)23-35(46-24-30-15-7-3-8-16-30)37(38(36)45)40-42(49-27-33-21-13-6-14-22-33)41(48-26-32-19-11-5-12-20-32)39(29(2)50-40)47-25-31-17-9-4-10-18-31/h3-23,29,39-42,44-45H,24-27H2,1-2H3/t29-,39+,40+,41+,42+/m1/s1
InChIKeyPKWYDYMVAYQTGN-ZOCRQHECSA-N
MW674.79 g/mol
LogP8.10
Rot. Bonds14

About 1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone

1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone (PubChem CID 139096062) has the molecular formula C42H42O8 and a molecular weight of 674.79 g/mol. Its IUPAC name is 1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone
PubChem CID139096062
Molecular FormulaC42H42O8
Molecular Weight674.79 g/mol
Exact Mass674.29
IUPAC Name1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone
SMILESCC(=O)c1c(O)cc(OCc2ccccc2)c([C@@H]2O[C@H](C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c1O
InChIInChI=1S/C42H42O8/c1-28(43)36-34(44)23-35(46-24-30-15-7-3-8-16-30)37(38(36)45)40-42(49-27-33-21-13-6-14-22-33)41(48-26-32-19-11-5-12-20-32)39(29(2)50-40)47-25-31-17-9-4-10-18-31/h3-23,29,39-42,44-45H,24-27H2,1-2H3/t29-,39+,40+,41+,42+/m1/s1
InChIKeyPKWYDYMVAYQTGN-ZOCRQHECSA-N
XLogP8.10
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.79
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone with MolForge

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Related Compounds

1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone
CID 134839570
1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone
CID 123443570
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(2S,3R,4R,5S,6S)-6-methyl-2-methylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 14131744
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(3R,6R)-4,5-diacetyloxy-2-methyl-6-[2-[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-1H-indol-3-yl]oxan-3-yl] acetate
CID 134837079
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
ethyl 6-[2-[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-phenylmethoxyphenoxy]hexanoate
CID 139811920
N-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]acetamide
CID 155415771
[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 170405483
1-(2-hydroxy-4-methoxy-5-phenylmethoxyphenyl)ethanone
CID 14235165
(2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 11123271

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone?
The IUPAC name of 1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone (CID 139096062) is 1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone.
What is the SMILES notation for 1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone?
The canonical SMILES for 1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone is CC(=O)c1c(O)cc(OCc2ccccc2)c([C@@H]2O[C@H](C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c1O.
What is the InChIKey of 1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone?
The InChIKey is PKWYDYMVAYQTGN-ZOCRQHECSA-N. The full InChI is InChI=1S/C42H42O8/c1-28(43)36-34(44)23-35(46-24-30-15-7-3-8-16-30)37(38(36)45)40-42(49-27-33-21-13-6-14-22-33)41(48-26-32-19-11-5-12-20-32)39(29(2)50-40)47-25-31-17-9-4-10-18-31/h3-23,29,39-42,44-45H,24-27H2,1-2H3/t29-,39+,40+,41+,42+/m1/s1.
What are the key properties of 1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone?
1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone has a molecular weight of 674.79 g/mol, XLogP of 8.10, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone is sourced from PubChem (CID 139096062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).