[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate

C21H22O9 — CID 163025493

IUPAC[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate
SMILESCc1c(O[C@@H]2O[C@@H](COC(=O)C=Cc3ccccc3)[C@@H](O)[C@H](O)[C@@H]2O)occc1=O
InChIInChI=1S/C21H22O9/c1-12-14(22)9-10-27-20(12)30-21-19(26)18(25)17(24)15(29-21)11-28-16(23)8-7-13-5-3-2-4-6-13/h2-10,15,17-19,21,24-26H,11H2,1H3/t15-,17+,18-,19-,21-/m0/s1
InChIKeyJRUMXTPQUYPUHC-HXIIOJACSA-N
MW418.40 g/mol
LogP0.39
Rot. Bonds6

About [(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate

[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate (PubChem CID 163025493) has the molecular formula C21H22O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate
PubChem CID163025493
Molecular FormulaC21H22O9
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate
SMILESCc1c(O[C@@H]2O[C@@H](COC(=O)C=Cc3ccccc3)[C@@H](O)[C@H](O)[C@@H]2O)occc1=O
InChIInChI=1S/C21H22O9/c1-12-14(22)9-10-27-20(12)30-21-19(26)18(25)17(24)15(29-21)11-28-16(23)8-7-13-5-3-2-4-6-13/h2-10,15,17-19,21,24-26H,11H2,1H3/t15-,17+,18-,19-,21-/m0/s1
InChIKeyJRUMXTPQUYPUHC-HXIIOJACSA-N
XLogP0.39
TPSA135.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 118729333
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892461
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892462
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163071064
[(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 154831931
[(2R,3S,4S,5R,6S)-6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 5321781
[3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162866445
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 45360089
(1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 132587100
(1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
CID 56931974
(1S,2S,5R)-2-[(1S)-1-carboxy-2-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid
CID 162851581
(1S,2S,5S)-2-[1-carboxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid
CID 23304675

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate?
The IUPAC name of [(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate (CID 163025493) is [(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate.
What is the SMILES notation for [(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate?
The canonical SMILES for [(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate is Cc1c(O[C@@H]2O[C@@H](COC(=O)C=Cc3ccccc3)[C@@H](O)[C@H](O)[C@@H]2O)occc1=O.
What is the InChIKey of [(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate?
The InChIKey is JRUMXTPQUYPUHC-HXIIOJACSA-N. The full InChI is InChI=1S/C21H22O9/c1-12-14(22)9-10-27-20(12)30-21-19(26)18(25)17(24)15(29-21)11-28-16(23)8-7-13-5-3-2-4-6-13/h2-10,15,17-19,21,24-26H,11H2,1H3/t15-,17+,18-,19-,21-/m0/s1.
What are the key properties of [(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate?
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate has a molecular weight of 418.40 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(3-methyl-4-oxopyran-2-yl)oxyoxan-2-yl]methyl 3-phenylprop-2-enoate is sourced from PubChem (CID 163025493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).