1-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol

C21H20O6 — CID 131838588

IUPAC1-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol
SMILESCOc1c(CC=C(C)C)c(O)cc2c1-c1oc3cc(O)c(O)cc3c1CO2
InChIInChI=1S/C21H20O6/c1-10(2)4-5-11-14(22)7-18-19(20(11)25-3)21-13(9-26-18)12-6-15(23)16(24)8-17(12)27-21/h4,6-8,22-24H,5,9H2,1-3H3
InChIKeyTWMGHANAODNTIV-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.63
Rot. Bonds3

About 1-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol

1-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol (PubChem CID 131838588) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 1-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol.

Molecular Properties

Compound Name1-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol
PubChem CID131838588
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name1-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol
SMILESCOc1c(CC=C(C)C)c(O)cc2c1-c1oc3cc(O)c(O)cc3c1CO2
InChIInChI=1S/C21H20O6/c1-10(2)4-5-11-14(22)7-18-19(20(11)25-3)21-13(9-26-18)12-6-15(23)16(24)8-17(12)27-21/h4,6-8,22-24H,5,9H2,1-3H3
InChIKeyTWMGHANAODNTIV-UHFFFAOYSA-N
XLogP4.63
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,10-bis(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol
CID 25208758
3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 86302532
10-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol
CID 25208435
9-methoxy-6H-[1]benzofuro[3,2-c]chromene-3,8-diol
CID 101092239
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one
CID 162944028
5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol
CID 91064206
2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one
CID 162888095
1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 14886043
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 46232310
3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one
CID 162942050
(3S)-3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one
CID 162942051

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol?
The IUPAC name of 1-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol (CID 131838588) is 1-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol.
What is the SMILES notation for 1-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol?
The canonical SMILES for 1-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol is COc1c(CC=C(C)C)c(O)cc2c1-c1oc3cc(O)c(O)cc3c1CO2.
What is the InChIKey of 1-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol?
The InChIKey is TWMGHANAODNTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-10(2)4-5-11-14(22)7-18-19(20(11)25-3)21-13(9-26-18)12-6-15(23)16(24)8-17(12)27-21/h4,6-8,22-24H,5,9H2,1-3H3.
What are the key properties of 1-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol?
1-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol has a molecular weight of 368.39 g/mol, XLogP of 4.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol is sourced from PubChem (CID 131838588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).