(E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one

C27H34O12 — CID 155767460

IUPAC(E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one
SMILESCOc1ccc2cc(/C=C/C(=O)C[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)ccc2c1
InChIInChI=1S/C27H34O12/c1-36-17-7-5-14-8-13(2-4-15(14)9-17)3-6-16(30)10-18-21(31)24(34)26(20(12-29)37-18)39-27-25(35)23(33)22(32)19(11-28)38-27/h2-9,18-29,31-35H,10-12H2,1H3/b6-3+/t18-,19+,20+,21-,22+,23-,24+,25+,26+,27-/m0/s1
InChIKeyCMRLNDNFFUTJQD-HJPJVEMWSA-N
MW550.56 g/mol
LogP-1.51
Rot. Bonds9

About (E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one

(E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one (PubChem CID 155767460) has the molecular formula C27H34O12 and a molecular weight of 550.56 g/mol. Its IUPAC name is (E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one
PubChem CID155767460
Molecular FormulaC27H34O12
Molecular Weight550.56 g/mol
Exact Mass550.21
IUPAC Name(E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one
SMILESCOc1ccc2cc(/C=C/C(=O)C[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)ccc2c1
InChIInChI=1S/C27H34O12/c1-36-17-7-5-14-8-13(2-4-15(14)9-17)3-6-16(30)10-18-21(31)24(34)26(20(12-29)37-18)39-27-25(35)23(33)22(32)19(11-28)38-27/h2-9,18-29,31-35H,10-12H2,1H3/b6-3+/t18-,19+,20+,21-,22+,23-,24+,25+,26+,27-/m0/s1
InChIKeyCMRLNDNFFUTJQD-HJPJVEMWSA-N
XLogP-1.51
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.56
LogP ≤ 5-1.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 42631536
(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90477358
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-4-(6-methoxynaphthalen-2-yl)-2-oxobut-3-enyl]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 155767474
(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
1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]propan-2-one
CID 70658823
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 172638451
N-[4-[(2R,3S,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]oxyphenyl]acetamide
CID 56646361
[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 163066711
[4-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162898824
N-[(2S,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 42631742
[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
CID 10768067
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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one?
The IUPAC name of (E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one (CID 155767460) is (E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one is COc1ccc2cc(/C=C/C(=O)C[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)ccc2c1.
What is the InChIKey of (E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one?
The InChIKey is CMRLNDNFFUTJQD-HJPJVEMWSA-N. The full InChI is InChI=1S/C27H34O12/c1-36-17-7-5-14-8-13(2-4-15(14)9-17)3-6-16(30)10-18-21(31)24(34)26(20(12-29)37-18)39-27-25(35)23(33)22(32)19(11-28)38-27/h2-9,18-29,31-35H,10-12H2,1H3/b6-3+/t18-,19+,20+,21-,22+,23-,24+,25+,26+,27-/m0/s1.
What are the key properties of (E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one?
(E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one has a molecular weight of 550.56 g/mol, XLogP of -1.51, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-4-(6-methoxynaphthalen-2-yl)but-3-en-2-one is sourced from PubChem (CID 155767460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).