(5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one

C20H22O4 — CID 90736594

IUPAC(5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one
SMILESCO[C@@H](CCc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C20H22O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-6,8-12,20-22H,7,13-14H2,1H3/t20-/m0/s1
InChIKeyZTJBEIASUZSOPG-FQEVSTJZSA-N
MW326.39 g/mol
LogP3.72
Rot. Bonds8

About (5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one

(5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one (PubChem CID 90736594) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one.

Molecular Properties

Compound Name(5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one
PubChem CID90736594
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one
SMILESCO[C@@H](CCc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C20H22O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-6,8-12,20-22H,7,13-14H2,1H3/t20-/m0/s1
InChIKeyZTJBEIASUZSOPG-FQEVSTJZSA-N
XLogP3.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one
CID 102176225
6-(4-ethenylphenyl)-4-methoxyhexan-2-one;methane
CID 159532583
(1E,6E)-1-(3,5-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551560
4-[(3S,5R)-3-hydroxy-7-(4-hydroxyphenyl)-5-methoxyhept-6-enyl]phenol
CID 162862536
3-hydroxy-1,7-bis(4-hydroxyphenyl)hept-6-ene-1,5-dione
CID 91307775
(E)-3-(4-bromophenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 90355915
3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 70212366
(E)-3-(4-propylphenyl)-N'-[(E)-3-(4-propylphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406109
[(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-6-en-3-yl] acetate
CID 162992512
(E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-1-en-3-one
CID 141480081
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805220
(E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
CID 157010059

Frequently Asked Questions

What is the IUPAC name of (5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one?
The IUPAC name of (5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one (CID 90736594) is (5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one.
What is the SMILES notation for (5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one?
The canonical SMILES for (5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one is CO[C@@H](CCc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1.
What is the InChIKey of (5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one?
The InChIKey is ZTJBEIASUZSOPG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-6,8-12,20-22H,7,13-14H2,1H3/t20-/m0/s1.
What are the key properties of (5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one?
(5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one has a molecular weight of 326.39 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one is sourced from PubChem (CID 90736594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).