1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one

C19H18O6 — CID 14886043

IUPAC1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1c(O)ccc2c(=O)c3c(O)c(CC=C(C)C)c(O)cc3oc12
InChIInChI=1S/C19H18O6/c1-9(2)4-5-10-13(21)8-14-15(16(10)22)17(23)11-6-7-12(20)19(24-3)18(11)25-14/h4,6-8,20-22H,5H2,1-3H3
InChIKeyHYBKBBVYRCBCKS-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.58
Rot. Bonds3

About 1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one

1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 14886043) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID14886043
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
SMILESCOc1c(O)ccc2c(=O)c3c(O)c(CC=C(C)C)c(O)cc3oc12
InChIInChI=1S/C19H18O6/c1-9(2)4-5-10-13(21)8-14-15(16(10)22)17(23)11-6-7-12(20)19(24-3)18(11)25-14/h4,6-8,20-22H,5H2,1-3H3
InChIKeyHYBKBBVYRCBCKS-UHFFFAOYSA-N
XLogP3.58
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.58
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

1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
CID 70692085
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxyxanthen-9-one
CID 171922205
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 26250237
2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
CID 10298511
1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-6-nitrosoxanthen-9-one
CID 144550305
3,6-dihydroxy-1,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
CID 86302532
1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one
CID 14309761
3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one
CID 11537710
2-(3,7-dimethylocta-2,6-dienyl)-1,3,6,7-tetrahydroxy-5-(3-methylbut-2-enyl)xanthen-9-one
CID 73043803
5-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 11619632
2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one
CID 162944028
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 1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one (CID 14886043) is 1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one is COc1c(O)ccc2c(=O)c3c(O)c(CC=C(C)C)c(O)cc3oc12.
What is the InChIKey of 1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is HYBKBBVYRCBCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-9(2)4-5-10-13(21)8-14-15(16(10)22)17(23)11-6-7-12(20)19(24-3)18(11)25-14/h4,6-8,20-22H,5H2,1-3H3.
What are the key properties of 1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one?
1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 342.35 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 14886043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).