(4R,5S)-5-hydroxy-4-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]hexan-3-one

C21H24O4 — CID 163005298

IUPAC(4R,5S)-5-hydroxy-4-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]hexan-3-one
SMILESC=CCc1ccc(O)c(-c2cc([C@@H](C(=O)CC)[C@H](C)O)ccc2O)c1
InChIInChI=1S/C21H24O4/c1-4-6-14-7-9-19(24)16(11-14)17-12-15(8-10-20(17)25)21(13(3)22)18(23)5-2/h4,7-13,21-22,24-25H,1,5-6H2,2-3H3/t13-,21-/m0/s1
InChIKeyAATSUAREALGPHF-ZSEKCTLFSA-N
MW340.42 g/mol
LogP3.94
Rot. Bonds7

About (4R,5S)-5-hydroxy-4-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]hexan-3-one

(4R,5S)-5-hydroxy-4-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]hexan-3-one (PubChem CID 163005298) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (4R,5S)-5-hydroxy-4-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]hexan-3-one.

Molecular Properties

Compound Name(4R,5S)-5-hydroxy-4-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]hexan-3-one
PubChem CID163005298
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(4R,5S)-5-hydroxy-4-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]hexan-3-one
SMILESC=CCc1ccc(O)c(-c2cc([C@@H](C(=O)CC)[C@H](C)O)ccc2O)c1
InChIInChI=1S/C21H24O4/c1-4-6-14-7-9-19(24)16(11-14)17-12-15(8-10-20(17)25)21(13(3)22)18(23)5-2/h4,7-13,21-22,24-25H,1,5-6H2,2-3H3/t13-,21-/m0/s1
InChIKeyAATSUAREALGPHF-ZSEKCTLFSA-N
XLogP3.94
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-hydroxy-4-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]hexan-3-one?
The IUPAC name of (4R,5S)-5-hydroxy-4-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]hexan-3-one (CID 163005298) is (4R,5S)-5-hydroxy-4-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]hexan-3-one.
What is the SMILES notation for (4R,5S)-5-hydroxy-4-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]hexan-3-one?
The canonical SMILES for (4R,5S)-5-hydroxy-4-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]hexan-3-one is C=CCc1ccc(O)c(-c2cc([C@@H](C(=O)CC)[C@H](C)O)ccc2O)c1.
What is the InChIKey of (4R,5S)-5-hydroxy-4-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]hexan-3-one?
The InChIKey is AATSUAREALGPHF-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H24O4/c1-4-6-14-7-9-19(24)16(11-14)17-12-15(8-10-20(17)25)21(13(3)22)18(23)5-2/h4,7-13,21-22,24-25H,1,5-6H2,2-3H3/t13-,21-/m0/s1.
What are the key properties of (4R,5S)-5-hydroxy-4-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]hexan-3-one?
(4R,5S)-5-hydroxy-4-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]hexan-3-one has a molecular weight of 340.42 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-hydroxy-4-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]hexan-3-one is sourced from PubChem (CID 163005298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).