(E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one

C18H24O7 — CID 158960056

IUPAC(E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one
SMILESCOc1ccccc1/C=C/C(=O)CC[C@H]1OC(OC)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C18H24O7/c1-23-13-6-4-3-5-11(13)7-8-12(19)9-10-14-15(20)16(21)17(22)18(24-2)25-14/h3-8,14-18,20-22H,9-10H2,1-2H3/b8-7+/t14-,15?,16-,17+,18?/m1/s1
InChIKeyNURPOQYNHJEFFB-JQLPIDAHSA-N
MW352.38 g/mol
LogP0.51
Rot. Bonds7

About (E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one

(E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one (PubChem CID 158960056) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is (E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one
PubChem CID158960056
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name(E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one
SMILESCOc1ccccc1/C=C/C(=O)CC[C@H]1OC(OC)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C18H24O7/c1-23-13-6-4-3-5-11(13)7-8-12(19)9-10-14-15(20)16(21)17(22)18(24-2)25-14/h3-8,14-18,20-22H,9-10H2,1-2H3/b8-7+/t14-,15?,16-,17+,18?/m1/s1
InChIKeyNURPOQYNHJEFFB-JQLPIDAHSA-N
XLogP0.51
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide
CID 123706681
(E)-1-(2-methoxyphenyl)hept-1-en-3-one
CID 132991130
(Z)-1-(2-methoxyphenyl)non-1-en-3-one
CID 92528941
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
sodium 3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]propanoate
CID 23678500
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(2-hydroxyphenyl)prop-2-enoate
CID 40626559
3-(3,4-dimethoxyphenyl)-N-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl]prop-2-enamide
CID 123273578
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]oxan-3-yl]acetamide
CID 124771294

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one?
The IUPAC name of (E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one (CID 158960056) is (E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one.
What is the SMILES notation for (E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one?
The canonical SMILES for (E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one is COc1ccccc1/C=C/C(=O)CC[C@H]1OC(OC)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one?
The InChIKey is NURPOQYNHJEFFB-JQLPIDAHSA-N. The full InChI is InChI=1S/C18H24O7/c1-23-13-6-4-3-5-11(13)7-8-12(19)9-10-14-15(20)16(21)17(22)18(24-2)25-14/h3-8,14-18,20-22H,9-10H2,1-2H3/b8-7+/t14-,15?,16-,17+,18?/m1/s1.
What are the key properties of (E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one?
(E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one has a molecular weight of 352.38 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-methoxyphenyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]pent-1-en-3-one is sourced from PubChem (CID 158960056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).