5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C27H32O6 — CID 71504671

IUPAC5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2CC(=O)c3c(O)c(CC=C(C)C)c(OC)c(CC=C(C)C)c3O2)cc1O
InChIInChI=1S/C27H32O6/c1-15(2)7-10-18-25(30)24-21(29)14-23(17-9-12-22(31-5)20(28)13-17)33-27(24)19(26(18)32-6)11-8-16(3)4/h7-9,12-13,23,28,30H,10-11,14H2,1-6H3
InChIKeyANZHDADPEUSJAH-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.84
Rot. Bonds7

About 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 71504671) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID71504671
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2CC(=O)c3c(O)c(CC=C(C)C)c(OC)c(CC=C(C)C)c3O2)cc1O
InChIInChI=1S/C27H32O6/c1-15(2)7-10-18-25(30)24-21(29)14-23(17-9-12-22(31-5)20(28)13-17)33-27(24)19(26(18)32-6)11-8-16(3)4/h7-9,12-13,23,28,30H,10-11,14H2,1-6H3
InChIKeyANZHDADPEUSJAH-UHFFFAOYSA-N
XLogP5.84
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 14259000
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608077
(2S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608075
2-(4-bromophenyl)-7-hydroxy-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 166172034
5-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-7-propan-2-yloxy-2,3-dihydrochromen-4-one
CID 155725234
(2S)-5,7-dihydroxy-6-methoxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 15895373
(2R)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 38351424
(2S)-5,7-dimethoxy-6,8-bis(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 9496815
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 56850105
2-(4-chlorophenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 139750919
(8S)-8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
CID 42608002
8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 12049756

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 71504671) is 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is COc1ccc(C2CC(=O)c3c(O)c(CC=C(C)C)c(OC)c(CC=C(C)C)c3O2)cc1O.
What is the InChIKey of 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The InChIKey is ANZHDADPEUSJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O6/c1-15(2)7-10-18-25(30)24-21(29)14-23(17-9-12-22(31-5)20(28)13-17)33-27(24)19(26(18)32-6)11-8-16(3)4/h7-9,12-13,23,28,30H,10-11,14H2,1-6H3.
What are the key properties of 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 452.55 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 71504671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).