8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol

C21H22O4 — CID 56663805

IUPAC8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILESCC(C)=CCc1c(O)c(C)cc2c1OC1c3ccc(O)cc3OCC21
InChIInChI=1S/C21H22O4/c1-11(2)4-6-15-19(23)12(3)8-16-17-10-24-18-9-13(22)5-7-14(18)20(17)25-21(15)16/h4-5,7-9,17,20,22-23H,6,10H2,1-3H3
InChIKeyZEHIHNBSUKPKMF-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.52
Rot. Bonds2

About 8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol

8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol (PubChem CID 56663805) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol.

Molecular Properties

Compound Name8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
PubChem CID56663805
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILESCC(C)=CCc1c(O)c(C)cc2c1OC1c3ccc(O)cc3OCC21
InChIInChI=1S/C21H22O4/c1-11(2)4-6-15-19(23)12(3)8-16-17-10-24-18-9-13(22)5-7-14(18)20(17)25-21(15)16/h4-5,7-9,17,20,22-23H,6,10H2,1-3H3
InChIKeyZEHIHNBSUKPKMF-UHFFFAOYSA-N
XLogP4.52
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 5117820
(6aR,11aR)-8-methyl-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 25243081
(6aR,11aR)-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 10408212
9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 162978049
(6aR,11aR)-1,3-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
CID 70698146
(6aR,11aS)-10-[(2S)-2-hydroxy-3-methylbut-3-enyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 162986399
17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol
CID 75227278
(6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 171353865
(6aR,11aS)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 53298585
(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 11462431
4-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
CID 162915335
7-(2-hydroxypropan-2-yl)-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaen-16-ol
CID 162954457

Frequently Asked Questions

What is the IUPAC name of 8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The IUPAC name of 8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol (CID 56663805) is 8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol.
What is the SMILES notation for 8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The canonical SMILES for 8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol is CC(C)=CCc1c(O)c(C)cc2c1OC1c3ccc(O)cc3OCC21.
What is the InChIKey of 8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The InChIKey is ZEHIHNBSUKPKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-11(2)4-6-15-19(23)12(3)8-16-17-10-24-18-9-13(22)5-7-14(18)20(17)25-21(15)16/h4-5,7-9,17,20,22-23H,6,10H2,1-3H3.
What are the key properties of 8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol has a molecular weight of 338.40 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol is sourced from PubChem (CID 56663805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).