(2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one

C21H22O5 — CID 132987788

IUPAC(2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
SMILESCOc1cc(OC)c2c(c1/C=C\[C@@H](C)O)O[C@H](c1ccccc1)CC2=O
InChIInChI=1S/C21H22O5/c1-13(22)9-10-15-18(24-2)12-19(25-3)20-16(23)11-17(26-21(15)20)14-7-5-4-6-8-14/h4-10,12-13,17,22H,11H2,1-3H3/b10-9-/t13-,17+/m1/s1
InChIKeyXNQZHTLUJNFMIV-HZGJHGJUSA-N
MW354.40 g/mol
LogP3.80
Rot. Bonds5

About (2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one

(2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 132987788) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID132987788
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
SMILESCOc1cc(OC)c2c(c1/C=C\[C@@H](C)O)O[C@H](c1ccccc1)CC2=O
InChIInChI=1S/C21H22O5/c1-13(22)9-10-15-18(24-2)12-19(25-3)20-16(23)11-17(26-21(15)20)14-7-5-4-6-8-14/h4-10,12-13,17,22H,11H2,1-3H3/b10-9-/t13-,17+/m1/s1
InChIKeyXNQZHTLUJNFMIV-HZGJHGJUSA-N
XLogP3.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-5,7-dimethoxy-8-(methoxymethyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 162807777
(3R,5R,13R)-9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.02,7.03,5]tetradeca-1,7,9-trien-11-one
CID 98050771
(2R)-7-hydroxy-8-[(E,3R,5S)-5-hydroxy-1,7-diphenylhept-1-en-3-yl]-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 122206384
7,8-dimethoxy-2-phenyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
CID 137333799
(2S)-2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxy-2,3-dihydrochromen-4-one
CID 163028727
6,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 24978119
(2S)-7-methoxy-8-[(E)-3-methoxy-3-methylbut-1-enyl]-2-phenyl-2,3-dihydrochromen-4-one
CID 73349082
[(2S)-5-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] acetate
CID 6575957
6-chloro-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 12073467
(2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 155537241
5-phenyloxolane-2,3-dione
CID 14450727
2-(4-bromophenyl)-7-hydroxy-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 166172034

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one (CID 132987788) is (2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one is COc1cc(OC)c2c(c1/C=C\[C@@H](C)O)O[C@H](c1ccccc1)CC2=O.
What is the InChIKey of (2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is XNQZHTLUJNFMIV-HZGJHGJUSA-N. The full InChI is InChI=1S/C21H22O5/c1-13(22)9-10-15-18(24-2)12-19(25-3)20-16(23)11-17(26-21(15)20)14-7-5-4-6-8-14/h4-10,12-13,17,22H,11H2,1-3H3/b10-9-/t13-,17+/m1/s1.
What are the key properties of (2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one?
(2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 354.40 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-[(Z,3R)-3-hydroxybut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 132987788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).