2,3,6,8-tetrahydroxy-1-propylxanthen-9-one

C16H14O6 — CID 162673703

IUPAC2,3,6,8-tetrahydroxy-1-propylxanthen-9-one
SMILESCCCc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIInChI=1S/C16H14O6/c1-2-3-8-13-12(6-10(19)15(8)20)22-11-5-7(17)4-9(18)14(11)16(13)21/h4-6,17-20H,2-3H2,1H3
InChIKeyQKZFAPRZDGEOJC-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.72
Rot. Bonds2

About 2,3,6,8-tetrahydroxy-1-propylxanthen-9-one

2,3,6,8-tetrahydroxy-1-propylxanthen-9-one (PubChem CID 162673703) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2,3,6,8-tetrahydroxy-1-propylxanthen-9-one.

Molecular Properties

Compound Name2,3,6,8-tetrahydroxy-1-propylxanthen-9-one
PubChem CID162673703
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name2,3,6,8-tetrahydroxy-1-propylxanthen-9-one
SMILESCCCc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChIInChI=1S/C16H14O6/c1-2-3-8-13-12(6-10(19)15(8)20)22-11-5-7(17)4-9(18)14(11)16(13)21/h4-6,17-20H,2-3H2,1H3
InChIKeyQKZFAPRZDGEOJC-UHFFFAOYSA-N
XLogP2.72
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,3,6,8-tetrahydroxy-1-propylxanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 5281672
2-propylbenzene-1,3,5-triol
CID 13411724
1,3,6,8-tetrahydroxy-2-(2-hydroxynaphthalen-1-yl)xanthen-9-one
CID 54576745
1,3-dihydroxyxanthen-9-one
CID 5488193
5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 171457615
2-chloro-6,8-dihydroxy-3-methoxy-1-methylxanthen-9-one
CID 14992078
4-(aminomethyl)-7-hydroxy-3,5-dipropylchromen-2-one
CID 174863098
5,7-dihydroxy-3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 51402817
5,7-dihydroxy-3-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methyl]-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 162803948
3-ethyl-1,8-dihydroxyxanthen-9-one
CID 164763934
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;ethoxyethane
CID 89445279
1-[(E)-hept-2-enyl]-2,8-dihydroxy-3,6-dimethoxyxanthen-9-one
CID 159428270

Frequently Asked Questions

What is the IUPAC name of 2,3,6,8-tetrahydroxy-1-propylxanthen-9-one?
The IUPAC name of 2,3,6,8-tetrahydroxy-1-propylxanthen-9-one (CID 162673703) is 2,3,6,8-tetrahydroxy-1-propylxanthen-9-one.
What is the SMILES notation for 2,3,6,8-tetrahydroxy-1-propylxanthen-9-one?
The canonical SMILES for 2,3,6,8-tetrahydroxy-1-propylxanthen-9-one is CCCc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12.
What is the InChIKey of 2,3,6,8-tetrahydroxy-1-propylxanthen-9-one?
The InChIKey is QKZFAPRZDGEOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-2-3-8-13-12(6-10(19)15(8)20)22-11-5-7(17)4-9(18)14(11)16(13)21/h4-6,17-20H,2-3H2,1H3.
What are the key properties of 2,3,6,8-tetrahydroxy-1-propylxanthen-9-one?
2,3,6,8-tetrahydroxy-1-propylxanthen-9-one has a molecular weight of 302.28 g/mol, XLogP of 2.72, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,8-tetrahydroxy-1-propylxanthen-9-one is sourced from PubChem (CID 162673703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).