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

C18H16O5 — CID 91498442

IUPAC1,2,7-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one
SMILESC=CC(C)(C)c1cc(O)c(O)c2c(=O)c3cc(O)ccc3oc12
InChIInChI=1S/C18H16O5/c1-4-18(2,3)11-8-12(20)16(22)14-15(21)10-7-9(19)5-6-13(10)23-17(11)14/h4-8,19-20,22H,1H2,2-3H3
InChIKeyPMJDXQYGLMMPBI-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.53
Rot. Bonds2

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

1,2,7-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one (PubChem CID 91498442) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 1,2,7-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one.

Molecular Properties

Compound Name1,2,7-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one
PubChem CID91498442
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name1,2,7-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one
SMILESC=CC(C)(C)c1cc(O)c(O)c2c(=O)c3cc(O)ccc3oc12
InChIInChI=1S/C18H16O5/c1-4-18(2,3)11-8-12(20)16(22)14-15(21)10-7-9(19)5-6-13(10)23-17(11)14/h4-8,19-20,22H,1H2,2-3H3
InChIKeyPMJDXQYGLMMPBI-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

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CID 72344

Frequently Asked Questions

What is the IUPAC name of 1,2,7-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one?
The IUPAC name of 1,2,7-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one (CID 91498442) is 1,2,7-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one.
What is the SMILES notation for 1,2,7-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one?
The canonical SMILES for 1,2,7-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one is C=CC(C)(C)c1cc(O)c(O)c2c(=O)c3cc(O)ccc3oc12.
What is the InChIKey of 1,2,7-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one?
The InChIKey is PMJDXQYGLMMPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-4-18(2,3)11-8-12(20)16(22)14-15(21)10-7-9(19)5-6-13(10)23-17(11)14/h4-8,19-20,22H,1H2,2-3H3.
What are the key properties of 1,2,7-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one?
1,2,7-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one has a molecular weight of 312.32 g/mol, XLogP of 3.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,7-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one is sourced from PubChem (CID 91498442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).