[(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

C28H30O10 — CID 67658778

IUPAC[(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](Oc2cccc(O)c2C(=O)CCCc2ccccc2-c2ccco2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H30O10/c1-16(30)36-27-26(34)25(33)23(15-29)38-28(27)37-22-12-5-11-20(32)24(22)19(31)10-4-8-17-7-2-3-9-18(17)21-13-6-14-35-21/h2-3,5-7,9,11-14,23,25-29,32-34H,4,8,10,15H2,1H3/t23-,25-,26+,27-,28-/m1/s1
InChIKeyBTOBPKIQCXFAMY-TWHDSSIESA-N
MW526.54 g/mol
LogP2.61
Rot. Bonds10

About [(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

[(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 67658778) has the molecular formula C28H30O10 and a molecular weight of 526.54 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID67658778
Molecular FormulaC28H30O10
Molecular Weight526.54 g/mol
Exact Mass526.18
IUPAC Name[(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](Oc2cccc(O)c2C(=O)CCCc2ccccc2-c2ccco2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H30O10/c1-16(30)36-27-26(34)25(33)23(15-29)38-28(27)37-22-12-5-11-20(32)24(22)19(31)10-4-8-17-7-2-3-9-18(17)21-13-6-14-35-21/h2-3,5-7,9,11-14,23,25-29,32-34H,4,8,10,15H2,1H3/t23-,25-,26+,27-,28-/m1/s1
InChIKeyBTOBPKIQCXFAMY-TWHDSSIESA-N
XLogP2.61
TPSA155.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[3-acetyloxy-2-[3-(4-methoxyphenyl)propanoyl]phenoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 10745449
1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-thiophen-2-ylpropan-1-one
CID 10716489
3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 10813318
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate
CID 171337357
[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl benzoate
CID 122396073
[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl] acetate
CID 67926222
[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 14048611
[2-[(2R,3S,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 71533242
3-(1-benzothiophen-5-yl)-1-[2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxyphenyl]propan-1-one
CID 18666457
[2-[(2R,3R,5R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (9S)-5,6,9-trihydroxy-10-oxotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9-carboxylate
CID 164724861
[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-hydroxy-4-(3-oxobutyl)phenoxy]oxan-3-yl] 4-hydroxybenzoate
CID 85235549
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[8-(7-hydroxy-2-oxochromen-8-yl)-2-oxochromen-7-yl]oxyoxan-3-yl] acetate
CID 102036276

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 67658778) is [(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](Oc2cccc(O)c2C(=O)CCCc2ccccc2-c2ccco2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is BTOBPKIQCXFAMY-TWHDSSIESA-N. The full InChI is InChI=1S/C28H30O10/c1-16(30)36-27-26(34)25(33)23(15-29)38-28(27)37-22-12-5-11-20(32)24(22)19(31)10-4-8-17-7-2-3-9-18(17)21-13-6-14-35-21/h2-3,5-7,9,11-14,23,25-29,32-34H,4,8,10,15H2,1H3/t23-,25-,26+,27-,28-/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
[(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 526.54 g/mol, XLogP of 2.61, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-2-[2-[4-[2-(furan-2-yl)phenyl]butanoyl]-3-hydroxyphenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 67658778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).