2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one

C25H28O6 — CID 162852099

IUPAC2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
SMILESC=C(C)C(C)Cc1c(O)cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c1O
InChIInChI=1S/C25H28O6/c1-12(2)7-8-15-21-19(11-18(27)25(15)30-6)31-20-10-17(26)16(9-14(5)13(3)4)23(28)22(20)24(21)29/h7,10-11,14,26-28H,3,8-9H2,1-2,4-6H3
InChIKeyNHOGFBJEVGZZMY-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.34
Rot. Bonds6

About 2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one

2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 162852099) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID162852099
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
SMILESC=C(C)C(C)Cc1c(O)cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c1O
InChIInChI=1S/C25H28O6/c1-12(2)7-8-15-21-19(11-18(27)25(15)30-6)31-20-10-17(26)16(9-14(5)13(3)4)23(28)22(20)24(21)29/h7,10-11,14,26-28H,3,8-9H2,1-2,4-6H3
InChIKeyNHOGFBJEVGZZMY-UHFFFAOYSA-N
XLogP5.34
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 86302532
1,3,6,7-tetrahydroxy-2-[(2S)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)xanthen-9-one
CID 162859415
1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-nitrosoxanthen-9-one
CID 144550305
1-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-3,6,8-trihydroxy-7-[(E)-4-hydroxy-3-methylbut-2-enyl]-2-methoxyxanthen-9-one
CID 171357695
1,6-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-3-propoxyxanthen-9-one
CID 144550277
2-(3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-8-(4-hydroxy-3-methylbut-2-enyl)-7-methoxyxanthen-9-one
CID 163086226
2-(2,3-dihydroxy-3-methylbutyl)-1,3,6-trihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxyxanthen-9-one
CID 102228587
6-[2-(dimethylamino)ethoxy]-1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 10050886
3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 10048103
(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
1-(3,7-dimethylocta-2,6-dienyl)-3,6,8-trihydroxy-7-(3-hydroxy-3-methylbutyl)-2-methoxyxanthen-9-one
CID 73119405
[1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxo-6-(propan-2-ylcarbamoyloxy)xanthen-3-yl] N-propan-2-ylcarbamate
CID 162658431

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one (CID 162852099) is 2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one is C=C(C)C(C)Cc1c(O)cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c1O.
What is the InChIKey of 2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is NHOGFBJEVGZZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c1-12(2)7-8-15-21-19(11-18(27)25(15)30-6)31-20-10-17(26)16(9-14(5)13(3)4)23(28)22(20)24(21)29/h7,10-11,14,26-28H,3,8-9H2,1-2,4-6H3.
What are the key properties of 2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one?
2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 424.49 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylbut-3-enyl)-1,3,6-trihydroxy-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 162852099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).