8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one

C24H26O6 — CID 162819556

IUPAC8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one
SMILESCOc1c2c(c3c(=O)c4cc(O)c(O)cc4oc3c1CC=C(C)C)OC(C)C2(C)C
InChIInChI=1S/C24H26O6/c1-11(2)7-8-13-21-18(20(27)14-9-15(25)16(26)10-17(14)30-21)23-19(22(13)28-6)24(4,5)12(3)29-23/h7,9-10,12,25-26H,8H2,1-6H3
InChIKeyCVIHMVHCWYWWPC-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.93
Rot. Bonds3

About 8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one

8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one (PubChem CID 162819556) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one.

Molecular Properties

Compound Name8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one
PubChem CID162819556
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one
SMILESCOc1c2c(c3c(=O)c4cc(O)c(O)cc4oc3c1CC=C(C)C)OC(C)C2(C)C
InChIInChI=1S/C24H26O6/c1-11(2)7-8-13-21-18(20(27)14-9-15(25)16(26)10-17(14)30-21)23-19(22(13)28-6)24(4,5)12(3)29-23/h7,9-10,12,25-26H,8H2,1-6H3
InChIKeyCVIHMVHCWYWWPC-UHFFFAOYSA-N
XLogP4.93
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.93
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4,7,8-trihydroxy-2,3,3-trimethyl-9-(3-methylbut-2-enyl)-2H-furo[3,2-b]xanthen-5-one
CID 11689770
(2R)-5,8,9-trihydroxy-1,1,2-trimethyl-7-(3-methylbut-2-enyl)-2H-furo[2,3-c]xanthen-6-one
CID 162912989
1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 14886043
7-[(E)-3-carboxybut-2-enyl]-14-hydroxy-9-methoxy-5,5,16,16,17-pentamethyl-20-(3-methylbut-2-enyl)-12-oxo-2,6,18-trioxapentacyclo[11.7.0.03,11.04,8.015,19]icosa-1(20),3,8,10,13,15(19)-hexaene-7-carboxylic acid
CID 11204232
3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 86302532
3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one
CID 11537710
1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one
CID 123280234
2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
CID 10298511
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
CID 70692085
2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 71660987
7-hydroxy-3,5-dimethoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
CID 24880410
2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one
CID 162944028

Frequently Asked Questions

What is the IUPAC name of 8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one?
The IUPAC name of 8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one (CID 162819556) is 8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one.
What is the SMILES notation for 8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one?
The canonical SMILES for 8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one is COc1c2c(c3c(=O)c4cc(O)c(O)cc4oc3c1CC=C(C)C)OC(C)C2(C)C.
What is the InChIKey of 8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one?
The InChIKey is CVIHMVHCWYWWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O6/c1-11(2)7-8-13-21-18(20(27)14-9-15(25)16(26)10-17(14)30-21)23-19(22(13)28-6)24(4,5)12(3)29-23/h7,9-10,12,25-26H,8H2,1-6H3.
What are the key properties of 8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one?
8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one has a molecular weight of 410.47 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one is sourced from PubChem (CID 162819556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).