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

C49H48O9 — CID 134839570

IUPAC1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone
SMILESCC(=O)c1c(O)cc(OCc2ccccc2)c([C@@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)c1O
InChIInChI=1S/C49H48O9/c1-34(50)43-40(51)27-41(54-29-36-19-9-3-10-20-36)44(45(43)52)47-49(57-32-39-25-15-6-16-26-39)48(56-31-38-23-13-5-14-24-38)46(55-30-37-21-11-4-12-22-37)42(58-47)33-53-28-35-17-7-2-8-18-35/h2-27,42,46-49,51-52H,28-33H2,1H3/t42?,46-,47+,48?,49?/m1/s1
InChIKeyLAFIAFWDFFYGNF-KIQBULNDSA-N
MW780.91 g/mol
LogP9.29
Rot. Bonds18

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

1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone (PubChem CID 134839570) has the molecular formula C49H48O9 and a molecular weight of 780.91 g/mol. Its IUPAC name is 1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone
PubChem CID134839570
Molecular FormulaC49H48O9
Molecular Weight780.91 g/mol
Exact Mass780.33
IUPAC Name1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone
SMILESCC(=O)c1c(O)cc(OCc2ccccc2)c([C@@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)c1O
InChIInChI=1S/C49H48O9/c1-34(50)43-40(51)27-41(54-29-36-19-9-3-10-20-36)44(45(43)52)47-49(57-32-39-25-15-6-16-26-39)48(56-31-38-23-13-5-14-24-38)46(55-30-37-21-11-4-12-22-37)42(58-47)33-53-28-35-17-7-2-8-18-35/h2-27,42,46-49,51-52H,28-33H2,1H3/t42?,46-,47+,48?,49?/m1/s1
InChIKeyLAFIAFWDFFYGNF-KIQBULNDSA-N
XLogP9.29
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.91
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2,4,6-trihydroxy-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone
CID 123443570
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
4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 134832818
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
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4R,5R)-2-[2,4-bis(phenylmethoxy)phenyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 10604679
(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
N-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 10627095
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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone?
The IUPAC name of 1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone (CID 134839570) is 1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone is CC(=O)c1c(O)cc(OCc2ccccc2)c([C@@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)c1O.
What is the InChIKey of 1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone?
The InChIKey is LAFIAFWDFFYGNF-KIQBULNDSA-N. The full InChI is InChI=1S/C49H48O9/c1-34(50)43-40(51)27-41(54-29-36-19-9-3-10-20-36)44(45(43)52)47-49(57-32-39-25-15-6-16-26-39)48(56-31-38-23-13-5-14-24-38)46(55-30-37-21-11-4-12-22-37)42(58-47)33-53-28-35-17-7-2-8-18-35/h2-27,42,46-49,51-52H,28-33H2,1H3/t42?,46-,47+,48?,49?/m1/s1.
What are the key properties of 1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone?
1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone has a molecular weight of 780.91 g/mol, XLogP of 9.29, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone is sourced from PubChem (CID 134839570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).