1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one

C18H16O5 — CID 102003041

IUPAC1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one
SMILESC/C=C(\C)Cc1c(O)cc2oc3c(O)cccc3c(=O)c2c1O
InChIInChI=1S/C18H16O5/c1-3-9(2)7-11-13(20)8-14-15(17(11)22)16(21)10-5-4-6-12(19)18(10)23-14/h3-6,8,19-20,22H,7H2,1-2H3/b9-3+
InChIKeyDYIPXTZFPCFFHG-YCRREMRBSA-N
MW312.32 g/mol
LogP3.57
Rot. Bonds2

About 1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one

1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one (PubChem CID 102003041) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one.

Molecular Properties

Compound Name1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one
PubChem CID102003041
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one
SMILESC/C=C(\C)Cc1c(O)cc2oc3c(O)cccc3c(=O)c2c1O
InChIInChI=1S/C18H16O5/c1-3-9(2)7-11-13(20)8-14-15(17(11)22)16(21)10-5-4-6-12(19)18(10)23-14/h3-6,8,19-20,22H,7H2,1-2H3/b9-3+
InChIKeyDYIPXTZFPCFFHG-YCRREMRBSA-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

1,2,5-trihydroxyxanthen-9-one
CID 10060362
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
CID 70692085
1,5-dihydroxy-3-methoxyxanthen-9-one
CID 5281651
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,6-tetrahydroxyxanthen-9-one
CID 171922205
1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 14886043
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
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
sodium 2-(8-methyl-9-oxoxanthen-4-yl)acetic acid
CID 54600888
1,3,5-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-enyl)xanthen-9-one
CID 5323589
2-(3,3-dimethylbutyl)-1,3,6,7-tetrahydroxyxanthen-9-one
CID 10043107

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one?
The IUPAC name of 1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one (CID 102003041) is 1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one.
What is the SMILES notation for 1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one?
The canonical SMILES for 1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one is C/C=C(\C)Cc1c(O)cc2oc3c(O)cccc3c(=O)c2c1O.
What is the InChIKey of 1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one?
The InChIKey is DYIPXTZFPCFFHG-YCRREMRBSA-N. The full InChI is InChI=1S/C18H16O5/c1-3-9(2)7-11-13(20)8-14-15(17(11)22)16(21)10-5-4-6-12(19)18(10)23-14/h3-6,8,19-20,22H,7H2,1-2H3/b9-3+.
What are the key properties of 1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one?
1,3,5-trihydroxy-2-[(E)-2-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 1,3,5-trihydroxy-2-[(E)-2-methylbut-2-enyl]xanthen-9-one is sourced from PubChem (CID 102003041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).