[(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

C30H28O12 — CID 162943297

IUPAC[(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
SMILESO=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H28O12/c31-18-7-1-16(2-8-18)5-11-21(34)26-22(35)13-20(33)14-23(26)41-30-29(39)28(38)27(37)24(42-30)15-40-25(36)12-6-17-3-9-19(32)10-4-17/h1-14,24,27-33,35,37-39H,15H2/b11-5+,12-6+/t24-,27+,28+,29-,30-/m1/s1
InChIKeyWGZRJKFSELNVFI-NKTIHWTASA-N
MW580.54 g/mol
LogP1.85
Rot. Bonds9

About [(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

[(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 (PubChem CID 162943297) has the molecular formula C30H28O12 and a molecular weight of 580.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162943297
Molecular FormulaC30H28O12
Molecular Weight580.54 g/mol
Exact Mass580.16
IUPAC Name[(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
SMILESO=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H28O12/c31-18-7-1-16(2-8-18)5-11-21(34)26-22(35)13-20(33)14-23(26)41-30-29(39)28(38)27(37)24(42-30)15-40-25(36)12-6-17-3-9-19(32)10-4-17/h1-14,24,27-33,35,37-39H,15H2/b11-5+,12-6+/t24-,27+,28+,29-,30-/m1/s1
InChIKeyWGZRJKFSELNVFI-NKTIHWTASA-N
XLogP1.85
TPSA203.44 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.54
LogP ≤ 51.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 74817239
[(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
(Z)-1-[2-hydroxy-4,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 177423068
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163071064
[6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 74978294
[(2R,3S,4R,5S,6R)-6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162898251
[(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
[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 171122915
(E)-1-[2,4-dihydroxy-6-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 163045080
[3,4,6-trihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 75110999

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is WGZRJKFSELNVFI-NKTIHWTASA-N. The full InChI is InChI=1S/C30H28O12/c31-18-7-1-16(2-8-18)5-11-21(34)26-22(35)13-20(33)14-23(26)41-30-29(39)28(38)27(37)24(42-30)15-40-25(36)12-6-17-3-9-19(32)10-4-17/h1-14,24,27-33,35,37-39H,15H2/b11-5+,12-6+/t24-,27+,28+,29-,30-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 580.54 g/mol, XLogP of 1.85, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162943297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).