9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol

C21H22O4 — CID 162978049

IUPAC9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
SMILESCOc1cc2c(cc1CC=C(C)C)C1COc3cc(O)ccc3C1O2
InChIInChI=1S/C21H22O4/c1-12(2)4-5-13-8-16-17-11-24-19-9-14(22)6-7-15(19)21(17)25-20(16)10-18(13)23-3/h4,6-10,17,21-22H,5,11H2,1-3H3
InChIKeyPTLWUVYNMMFIEH-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.52
Rot. Bonds3

About 9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol

9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol (PubChem CID 162978049) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol.

Molecular Properties

Compound Name9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
PubChem CID162978049
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
SMILESCOc1cc2c(cc1CC=C(C)C)C1COc3cc(O)ccc3C1O2
InChIInChI=1S/C21H22O4/c1-12(2)4-5-13-8-16-17-11-24-19-9-14(22)6-7-15(19)21(17)25-20(16)10-18(13)23-3/h4,6-10,17,21-22H,5,11H2,1-3H3
InChIKeyPTLWUVYNMMFIEH-UHFFFAOYSA-N
XLogP4.52
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6aR,11aR)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163020715
(6aS,11aS)-3,9-dimethoxy-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene
CID 163020714
(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)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 53298585
10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 5117820
8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 56663805
(2S,4R)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-4-ol
CID 78425886
(6aR,11aR)-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 10408212
8-(3-hydroxy-3-methylbutyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 74209469
CID 163865661
CID 163865661
4-methoxy-3-(3-methylbut-2-enyl)phenol
CID 101027686
(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 11462431

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol?
The IUPAC name of 9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol (CID 162978049) is 9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol.
What is the SMILES notation for 9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol?
The canonical SMILES for 9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol is COc1cc2c(cc1CC=C(C)C)C1COc3cc(O)ccc3C1O2.
What is the InChIKey of 9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol?
The InChIKey is PTLWUVYNMMFIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-12(2)4-5-13-8-16-17-11-24-19-9-14(22)6-7-15(19)21(17)25-20(16)10-18(13)23-3/h4,6-10,17,21-22H,5,11H2,1-3H3.
What are the key properties of 9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol?
9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol has a molecular weight of 338.40 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol is sourced from PubChem (CID 162978049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).