[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C21H22O9 — CID 163071064

IUPAC[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22O9/c22-13-4-1-12(2-5-13)3-10-17(24)28-11-16-18(25)19(26)20(27)21(30-16)29-15-8-6-14(23)7-9-15/h1-10,16,18-23,25-27H,11H2/t16-,18+,19-,20+,21+/m0/s1
InChIKeyDTBYJDROKVCOQC-JOZSIVFUSA-N
MW418.40 g/mol
LogP0.54
Rot. Bonds6

About [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 163071064) has the molecular formula C21H22O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID163071064
Molecular FormulaC21H22O9
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H22O9/c22-13-4-1-12(2-5-13)3-10-17(24)28-11-16-18(25)19(26)20(27)21(30-16)29-15-8-6-14(23)7-9-15/h1-10,16,18-23,25-27H,11H2/t16-,18+,19-,20+,21+/m0/s1
InChIKeyDTBYJDROKVCOQC-JOZSIVFUSA-N
XLogP0.54
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 50.54
H-Bond Donors ≤ 55
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-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 5321781
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-[3-hydroxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162972665
(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
[(2R,3S,4S,5R,6S)-6-(4-acetyl-3-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 102399258
[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171122915
[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 118729333
[(2R,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 122625276
[(2R,3R,4S,5R,6S)-6-[3,5-dihydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162943297
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 101464922
[(2R,3S,4S,5R,6S)-6-[4-[(2S)-6,8-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 70697840
[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162916367

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 163071064) is [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)OC[C@@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is DTBYJDROKVCOQC-JOZSIVFUSA-N. The full InChI is InChI=1S/C21H22O9/c22-13-4-1-12(2-5-13)3-10-17(24)28-11-16-18(25)19(26)20(27)21(30-16)29-15-8-6-14(23)7-9-15/h1-10,16,18-23,25-27H,11H2/t16-,18+,19-,20+,21+/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 418.40 g/mol, XLogP of 0.54, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163071064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).