(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C26H30O6 — CID 163007617

IUPAC(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCOc1cc(O)c([C@H]2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)cc1CC=C(C)C
InChIInChI=1S/C26H30O6/c1-14(2)6-8-16-10-18(21(28)11-22(16)31-5)19-13-32-23-12-20(27)17(9-7-15(3)4)25(29)24(23)26(19)30/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3/t19-/m1/s1
InChIKeyMRDKKAPKIDYPSM-LJQANCHMSA-N
MW438.52 g/mol
LogP5.19
Rot. Bonds6

About (3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 163007617) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is (3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID163007617
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCOc1cc(O)c([C@H]2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)cc1CC=C(C)C
InChIInChI=1S/C26H30O6/c1-14(2)6-8-16-10-18(21(28)11-22(16)31-5)19-13-32-23-12-20(27)17(9-7-15(3)4)25(29)24(23)26(19)30/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3/t19-/m1/s1
InChIKeyMRDKKAPKIDYPSM-LJQANCHMSA-N
XLogP5.19
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 636604
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 46232310
(3R)-3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163104518
7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 163086665
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 26213316
(3R)-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-methyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162989731
(3S)-5,7-dihydroxy-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163060831
(3R)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 91110852
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 121492660
(3S)-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 162884821
(6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol
CID 162854440
7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 56681260

Frequently Asked Questions

What is the IUPAC name of (3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 163007617) is (3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is COc1cc(O)c([C@H]2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)cc1CC=C(C)C.
What is the InChIKey of (3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The InChIKey is MRDKKAPKIDYPSM-LJQANCHMSA-N. The full InChI is InChI=1S/C26H30O6/c1-14(2)6-8-16-10-18(21(28)11-22(16)31-5)19-13-32-23-12-20(27)17(9-7-15(3)4)25(29)24(23)26(19)30/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3/t19-/m1/s1.
What are the key properties of (3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
(3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 438.52 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,7-dihydroxy-3-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163007617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).