(1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione

C28H32O8 — CID 165077172

IUPAC(1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione
SMILESCc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](C)[C@H]3O)c(C)c2)ccc1O
InChIInChI=1S/C28H32O8/c1-16-12-19(6-10-23(16)32)4-8-21(30)14-22(31)9-5-20-7-11-24(17(2)13-20)35-28-27(34)18(3)26(33)25(15-29)36-28/h4-13,18,25-29,32-34H,14-15H2,1-3H3/b8-4+,9-5+/t18-,25+,26-,27+,28+/m0/s1
InChIKeyYDPGFUHFUXOQFZ-TWGIDLLPSA-N
MW496.56 g/mol
LogP2.72
Rot. Bonds9

About (1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 165077172) has the molecular formula C28H32O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is (1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione
PubChem CID165077172
Molecular FormulaC28H32O8
Molecular Weight496.56 g/mol
Exact Mass496.21
IUPAC Name(1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione
SMILESCc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](C)[C@H]3O)c(C)c2)ccc1O
InChIInChI=1S/C28H32O8/c1-16-12-19(6-10-23(16)32)4-8-21(30)14-22(31)9-5-20-7-11-24(17(2)13-20)35-28-27(34)18(3)26(33)25(15-29)36-28/h4-13,18,25-29,32-34H,14-15H2,1-3H3/b8-4+,9-5+/t18-,25+,26-,27+,28+/m0/s1
InChIKeyYDPGFUHFUXOQFZ-TWGIDLLPSA-N
XLogP2.72
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione with MolForge

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Related Compounds

(1E,6E)-1-[4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methylphenyl]-7-[3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hepta-1,6-diene-3,5-dione;(1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-[4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-methylphenyl]hepta-1,6-diene-3,5-dione;(1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-[3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hepta-1,6-diene-3,5-dione
CID 158049105
(E)-3-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoic acid
CID 122463176
(1E,6E)-1-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 142940094
4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]but-3-en-2-one
CID 162952071
3-[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 163045196
(E)-3-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 75536013
[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162983717
(E)-4-(3,4-dimethoxyphenyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-en-2-one
CID 45268031
ethyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162884525
(E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]prop-2-en-1-one
CID 102149400
[3-(hydroxymethyl)-1-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-en-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate
CID 89240528
3-(4-hydroxy-3-methoxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 162870353

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione (CID 165077172) is (1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione is Cc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](C)[C@H]3O)c(C)c2)ccc1O.
What is the InChIKey of (1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is YDPGFUHFUXOQFZ-TWGIDLLPSA-N. The full InChI is InChI=1S/C28H32O8/c1-16-12-19(6-10-23(16)32)4-8-21(30)14-22(31)9-5-20-7-11-24(17(2)13-20)35-28-27(34)18(3)26(33)25(15-29)36-28/h4-13,18,25-29,32-34H,14-15H2,1-3H3/b8-4+,9-5+/t18-,25+,26-,27+,28+/m0/s1.
What are the key properties of (1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 496.56 g/mol, XLogP of 2.72, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1-[4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-3-methylphenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 165077172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).