[(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate

C26H32O9 — CID 162826014

IUPAC[(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate
SMILESCOc1cc([C@@H]2CC(=O)O[C@H](C[C@H](CCc3cc(OC)c(O)c(OC)c3)OC(C)=O)C2)ccc1O
InChIInChI=1S/C26H32O9/c1-15(27)34-19(7-5-16-9-23(32-3)26(30)24(10-16)33-4)14-20-11-18(13-25(29)35-20)17-6-8-21(28)22(12-17)31-2/h6,8-10,12,18-20,28,30H,5,7,11,13-14H2,1-4H3/t18-,19-,20-/m0/s1
InChIKeyLPMLFOGPKWOZRU-UFYCRDLUSA-N
MW488.53 g/mol
LogP3.87
Rot. Bonds10

About [(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate

[(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate (PubChem CID 162826014) has the molecular formula C26H32O9 and a molecular weight of 488.53 g/mol. Its IUPAC name is [(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate
PubChem CID162826014
Molecular FormulaC26H32O9
Molecular Weight488.53 g/mol
Exact Mass488.20
IUPAC Name[(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate
SMILESCOc1cc([C@@H]2CC(=O)O[C@H](C[C@H](CCc3cc(OC)c(O)c(OC)c3)OC(C)=O)C2)ccc1O
InChIInChI=1S/C26H32O9/c1-15(27)34-19(7-5-16-9-23(32-3)26(30)24(10-16)33-4)14-20-11-18(13-25(29)35-20)17-6-8-21(28)22(12-17)31-2/h6,8-10,12,18-20,28,30H,5,7,11,13-14H2,1-4H3/t18-,19-,20-/m0/s1
InChIKeyLPMLFOGPKWOZRU-UFYCRDLUSA-N
XLogP3.87
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate with MolForge

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Related Compounds

[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539
[1-(3,4-dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate
CID 102571606
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate
CID 162994100
[(3R,5S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxydecan-3-yl] acetate
CID 162936966
2-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-6-methoxy-4-propylphenol
CID 162462075
(4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one
CID 166157644
3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162883416
1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylheptane-3,5-diol
CID 163420206
(4R,5R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyloxolan-2-one
CID 139193326

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate?
The IUPAC name of [(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate (CID 162826014) is [(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate.
What is the SMILES notation for [(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate?
The canonical SMILES for [(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate is COc1cc([C@@H]2CC(=O)O[C@H](C[C@H](CCc3cc(OC)c(O)c(OC)c3)OC(C)=O)C2)ccc1O.
What is the InChIKey of [(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate?
The InChIKey is LPMLFOGPKWOZRU-UFYCRDLUSA-N. The full InChI is InChI=1S/C26H32O9/c1-15(27)34-19(7-5-16-9-23(32-3)26(30)24(10-16)33-4)14-20-11-18(13-25(29)35-20)17-6-8-21(28)22(12-17)31-2/h6,8-10,12,18-20,28,30H,5,7,11,13-14H2,1-4H3/t18-,19-,20-/m0/s1.
What are the key properties of [(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate?
[(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate has a molecular weight of 488.53 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,4S)-4-(4-hydroxy-3-methoxyphenyl)-6-oxooxan-2-yl]butan-2-yl] acetate is sourced from PubChem (CID 162826014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).