4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2R)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol

C42H48O8 — CID 57333037

IUPAC4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2R)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol
SMILESCOc1ccc(CCC(c2ccc(O)cc2O)c2cc([C@H]3CCc4ccc(OC)c(CC=C(C)C)c4O3)c(O)cc2O)c(O)c1CC=C(C)C
InChIInChI=1S/C42H48O8/c1-24(2)7-14-31-38(48-5)18-10-26(41(31)47)9-16-29(30-17-13-28(43)21-35(30)44)33-22-34(37(46)23-36(33)45)40-20-12-27-11-19-39(49-6)32(42(27)50-40)15-8-25(3)4/h7-8,10-11,13,17-19,21-23,29,40,43-47H,9,12,14-16,20H2,1-6H3/t29?,40-/m1/s1
InChIKeyDWQWYHOKGGVRQE-IJWGSBTBSA-N
MW680.84 g/mol
LogP9.08
Rot. Bonds12

About 4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2R)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol

4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2R)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol (PubChem CID 57333037) has the molecular formula C42H48O8 and a molecular weight of 680.84 g/mol. Its IUPAC name is 4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2R)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2R)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol
PubChem CID57333037
Molecular FormulaC42H48O8
Molecular Weight680.84 g/mol
Exact Mass680.33
IUPAC Name4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2R)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol
SMILESCOc1ccc(CCC(c2ccc(O)cc2O)c2cc([C@H]3CCc4ccc(OC)c(CC=C(C)C)c4O3)c(O)cc2O)c(O)c1CC=C(C)C
InChIInChI=1S/C42H48O8/c1-24(2)7-14-31-38(48-5)18-10-26(41(31)47)9-16-29(30-17-13-28(43)21-35(30)44)33-22-34(37(46)23-36(33)45)40-20-12-27-11-19-39(49-6)32(42(27)50-40)15-8-25(3)4/h7-8,10-11,13,17-19,21-23,29,40,43-47H,9,12,14-16,20H2,1-6H3/t29?,40-/m1/s1
InChIKeyDWQWYHOKGGVRQE-IJWGSBTBSA-N
XLogP9.08
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 59.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2R)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol with MolForge

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Related Compounds

4-[(2S)-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol
CID 162928973
(2S)-2-(2-hydroxy-3,4,5-trimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-8-ol
CID 44567055
2-[5-hydroxy-4-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl]-3,4-dihydro-2H-chromen-7-ol
CID 70673795
(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 5275227
(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 102444397
2-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 10291003
4-methoxy-3-(3-methylbut-2-enyl)phenol
CID 101027686
5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 3536735
(2S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608075
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608077
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 14259000
(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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2R)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol?
The IUPAC name of 4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2R)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol (CID 57333037) is 4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2R)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2R)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2R)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol is COc1ccc(CCC(c2ccc(O)cc2O)c2cc([C@H]3CCc4ccc(OC)c(CC=C(C)C)c4O3)c(O)cc2O)c(O)c1CC=C(C)C.
What is the InChIKey of 4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2R)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol?
The InChIKey is DWQWYHOKGGVRQE-IJWGSBTBSA-N. The full InChI is InChI=1S/C42H48O8/c1-24(2)7-14-31-38(48-5)18-10-26(41(31)47)9-16-29(30-17-13-28(43)21-35(30)44)33-22-34(37(46)23-36(33)45)40-20-12-27-11-19-39(49-6)32(42(27)50-40)15-8-25(3)4/h7-8,10-11,13,17-19,21-23,29,40,43-47H,9,12,14-16,20H2,1-6H3/t29?,40-/m1/s1.
What are the key properties of 4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2R)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol?
4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2R)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol has a molecular weight of 680.84 g/mol, XLogP of 9.08, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2R)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol is sourced from PubChem (CID 57333037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).