1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone

C42H42O9 — CID 123443570

IUPAC1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone
SMILESCC(=O)c1c(O)cc(O)c(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)c1O
InChIInChI=1S/C42H42O9/c1-28(43)36-33(44)22-34(45)37(38(36)46)40-42(50-26-32-20-12-5-13-21-32)41(49-25-31-18-10-4-11-19-31)39(48-24-30-16-8-3-9-17-30)35(51-40)27-47-23-29-14-6-2-7-15-29/h2-22,35,39-42,44-46H,23-27H2,1H3
InChIKeyORBHCJVBQOQZIA-UHFFFAOYSA-N
MW690.79 g/mol
LogP7.42
Rot. Bonds15

About 1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone

1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone (PubChem CID 123443570) has the molecular formula C42H42O9 and a molecular weight of 690.79 g/mol. Its IUPAC name is 1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone
PubChem CID123443570
Molecular FormulaC42H42O9
Molecular Weight690.79 g/mol
Exact Mass690.28
IUPAC Name1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone
SMILESCC(=O)c1c(O)cc(O)c(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)c1O
InChIInChI=1S/C42H42O9/c1-28(43)36-33(44)22-34(45)37(38(36)46)40-42(50-26-32-20-12-5-13-21-32)41(49-25-31-18-10-4-11-19-31)39(48-24-30-16-8-3-9-17-30)35(51-40)27-47-23-29-14-6-2-7-15-29/h2-22,35,39-42,44-46H,23-27H2,1H3
InChIKeyORBHCJVBQOQZIA-UHFFFAOYSA-N
XLogP7.42
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.79
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-[2,6-dihydroxy-3-[(2S,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]-4-phenylmethoxyphenyl]ethanone
CID 139096062
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
N-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 10627095
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 134832818
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
1-[(1S,3R,4S,5R,6S,7S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]ethanone
CID 51350318
1,3,7-trihydroxy-6-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]xanthen-9-one
CID 46915997
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261

Frequently Asked Questions

What is the IUPAC name of 1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone?
The IUPAC name of 1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone (CID 123443570) is 1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone is CC(=O)c1c(O)cc(O)c(C2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)c1O.
What is the InChIKey of 1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone?
The InChIKey is ORBHCJVBQOQZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42O9/c1-28(43)36-33(44)22-34(45)37(38(36)46)40-42(50-26-32-20-12-5-13-21-32)41(49-25-31-18-10-4-11-19-31)39(48-24-30-16-8-3-9-17-30)35(51-40)27-47-23-29-14-6-2-7-15-29/h2-22,35,39-42,44-46H,23-27H2,1H3.
What are the key properties of 1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone?
1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone has a molecular weight of 690.79 g/mol, XLogP of 7.42, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone is sourced from PubChem (CID 123443570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).