1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one

C18H16O5 — CID 123280234

IUPAC1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one
SMILESCC(C)=CCc1c(O)cc(O)c2c(=O)c3cc(O)ccc3oc12
InChIInChI=1S/C18H16O5/c1-9(2)3-5-11-13(20)8-14(21)16-17(22)12-7-10(19)4-6-15(12)23-18(11)16/h3-4,6-8,19-21H,5H2,1-2H3
InChIKeyOSLSVKJNPTZYBZ-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.57
Rot. Bonds2

About 1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one

1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one (PubChem CID 123280234) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one.

Molecular Properties

Compound Name1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID123280234
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one
SMILESCC(C)=CCc1c(O)cc(O)c2c(=O)c3cc(O)ccc3oc12
InChIInChI=1S/C18H16O5/c1-9(2)3-5-11-13(20)8-14(21)16-17(22)12-7-10(19)4-6-15(12)23-18(11)16/h3-4,6-8,19-21H,5H2,1-2H3
InChIKeyOSLSVKJNPTZYBZ-UHFFFAOYSA-N
XLogP3.57
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1,3,7-trihydroxy-4-[(2E,6S)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2-(3-methylbut-2-enyl)xanthen-9-one
CID 176514014
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
CID 70692085
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 26250237
2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 71660987
5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 5281903
2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
CID 10298511
7,9,12-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 11567425
1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one
CID 14309761
1,3,5-trihydroxy-4-(3-methylbut-2-enyl)-10H-acridin-9-one
CID 11953486
5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
CID 139750917
1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 14886043
1,7-dihydroxy-4-methoxyxanthen-9-one
CID 5465785

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one?
The IUPAC name of 1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one (CID 123280234) is 1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one.
What is the SMILES notation for 1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one?
The canonical SMILES for 1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one is CC(C)=CCc1c(O)cc(O)c2c(=O)c3cc(O)ccc3oc12.
What is the InChIKey of 1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one?
The InChIKey is OSLSVKJNPTZYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-9(2)3-5-11-13(20)8-14(21)16-17(22)12-7-10(19)4-6-15(12)23-18(11)16/h3-4,6-8,19-21H,5H2,1-2H3.
What are the key properties of 1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one?
1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one has a molecular weight of 312.32 g/mol, XLogP of 3.57, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trihydroxy-4-(3-methylbut-2-enyl)xanthen-9-one is sourced from PubChem (CID 123280234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).