2-tert-butyl-4,6,9-trihydroxy-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one

C24H26O6 — CID 163027817

IUPAC2-tert-butyl-4,6,9-trihydroxy-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one
SMILESCC(C)=CCc1c2c(c(O)c3c(=O)c4c(O)ccc(O)c4oc13)CC(C(C)(C)C)O2
InChIInChI=1S/C24H26O6/c1-11(2)6-7-12-21-13(10-16(29-21)24(3,4)5)19(27)18-20(28)17-14(25)8-9-15(26)23(17)30-22(12)18/h6,8-9,16,25-27H,7,10H2,1-5H3
InChIKeyDRLYFKUSNMYYFW-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.92
Rot. Bonds2

About 2-tert-butyl-4,6,9-trihydroxy-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one

2-tert-butyl-4,6,9-trihydroxy-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one (PubChem CID 163027817) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-tert-butyl-4,6,9-trihydroxy-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one.

Molecular Properties

Compound Name2-tert-butyl-4,6,9-trihydroxy-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one
PubChem CID163027817
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name2-tert-butyl-4,6,9-trihydroxy-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one
SMILESCC(C)=CCc1c2c(c(O)c3c(=O)c4c(O)ccc(O)c4oc13)CC(C(C)(C)C)O2
InChIInChI=1S/C24H26O6/c1-11(2)6-7-12-21-13(10-16(29-21)24(3,4)5)19(27)18-20(28)17-14(25)8-9-15(26)23(17)30-22(12)18/h6,8-9,16,25-27H,7,10H2,1-5H3
InChIKeyDRLYFKUSNMYYFW-UHFFFAOYSA-N
XLogP4.92
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

ethane;1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
CID 144908630
(2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(4-methoxyphenyl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-5-one
CID 162876300
[(2S)-4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]-phenylmethanone
CID 637876
5,7-dihydroxy-3-[4-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-7-yl]-6-(3-methylbut-2-enyl)chromen-4-one
CID 14237664
(2S)-4,8,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-b]xanthen-5-one
CID 163013971
(2S,8S)-5-hydroxy-2-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one
CID 162998660
4,8,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-b]xanthen-5-one
CID 10716607
(2S)-4,8-dihydroxy-2-(2-hydroxypropan-2-yl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one
CID 162957066
2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
CID 10298511
3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one
CID 11537710
2-(2,4-dihydroxyphenyl)-5-hydroxy-3,6-bis(3-methylbut-2-enyl)-8-propan-2-yl-8,9-dihydrofuro[2,3-h]chromen-4-one
CID 163094533
1,3,5-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-enyl)xanthen-9-one
CID 5323589

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,6,9-trihydroxy-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one?
The IUPAC name of 2-tert-butyl-4,6,9-trihydroxy-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one (CID 163027817) is 2-tert-butyl-4,6,9-trihydroxy-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one.
What is the SMILES notation for 2-tert-butyl-4,6,9-trihydroxy-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one?
The canonical SMILES for 2-tert-butyl-4,6,9-trihydroxy-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one is CC(C)=CCc1c2c(c(O)c3c(=O)c4c(O)ccc(O)c4oc13)CC(C(C)(C)C)O2.
What is the InChIKey of 2-tert-butyl-4,6,9-trihydroxy-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one?
The InChIKey is DRLYFKUSNMYYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O6/c1-11(2)6-7-12-21-13(10-16(29-21)24(3,4)5)19(27)18-20(28)17-14(25)8-9-15(26)23(17)30-22(12)18/h6,8-9,16,25-27H,7,10H2,1-5H3.
What are the key properties of 2-tert-butyl-4,6,9-trihydroxy-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one?
2-tert-butyl-4,6,9-trihydroxy-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one has a molecular weight of 410.47 g/mol, XLogP of 4.92, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,6,9-trihydroxy-11-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-b]xanthen-5-one is sourced from PubChem (CID 163027817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).