1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one

C17H14O5 — CID 20824988

IUPAC1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one
SMILESC=CCc1c(O)cc(O)c2c(=O)c3cccc(OC)c3oc12
InChIInChI=1S/C17H14O5/c1-3-5-9-11(18)8-12(19)14-15(20)10-6-4-7-13(21-2)16(10)22-17(9)14/h3-4,6-8,18-19H,1,5H2,2H3
InChIKeyQJBWCUOWFNIQRA-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.09
Rot. Bonds3

About 1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one

1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one (PubChem CID 20824988) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one.

Molecular Properties

Compound Name1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one
PubChem CID20824988
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one
SMILESC=CCc1c(O)cc(O)c2c(=O)c3cccc(OC)c3oc12
InChIInChI=1S/C17H14O5/c1-3-5-9-11(18)8-12(19)14-15(20)10-6-4-7-13(21-2)16(10)22-17(9)14/h3-4,6-8,18-19H,1,5H2,2H3
InChIKeyQJBWCUOWFNIQRA-UHFFFAOYSA-N
XLogP3.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.09
H-Bond Donors ≤ 52
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-hydroxy-3,4,5-trimethoxyxanthen-9-one
CID 72944463
2,3,4,5-tetramethoxy-1-prop-2-enoxyxanthen-9-one
CID 11280195
5-methoxy-1,3-bis(prop-2-enoxy)xanthen-9-one
CID 71334079
3-hydroxy-2-methoxy-4-prop-2-enylxanthen-9-one
CID 172638269
5-hydroxy-10-methoxy-2-prop-1-en-2-yl-1,2-dihydrofuro[2,3-c]xanthen-6-one
CID 11163118
2-[5-(5,7-dihydroxy-4-oxo-8-prop-2-enylchromen-2-yl)-2-methoxyphenoxy]acetic acid
CID 23212601
(3S,7S)-11-hydroxy-18-methoxy-6-methylidene-4,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(12),2(9),10,14(19),15,17-hexaen-13-one
CID 11186777
8-methoxybenzo[a]xanthen-12-one
CID 135193701
1,3-dimethoxy-2-prop-2-enylbenzene
CID 3014232
3-(3-chloro-2-sulfanylpropoxy)-1-hydroxy-5-methoxyxanthen-9-one
CID 51038187
1-hydroxy-3,4,8-trimethoxyxanthen-9-one
CID 162882586
7-hydroxy-4,5-dimethyl-8-prop-2-enylchromen-2-one
CID 12900448

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one?
The IUPAC name of 1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one (CID 20824988) is 1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one.
What is the SMILES notation for 1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one?
The canonical SMILES for 1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one is C=CCc1c(O)cc(O)c2c(=O)c3cccc(OC)c3oc12.
What is the InChIKey of 1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one?
The InChIKey is QJBWCUOWFNIQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-3-5-9-11(18)8-12(19)14-15(20)10-6-4-7-13(21-2)16(10)22-17(9)14/h3-4,6-8,18-19H,1,5H2,2H3.
What are the key properties of 1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one?
1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one has a molecular weight of 298.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-5-methoxy-4-prop-2-enylxanthen-9-one is sourced from PubChem (CID 20824988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).