2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid

C23H20O5 — CID 91343902

IUPAC2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C2=C3C=CC(O)C=C3Oc3cc(O)ccc32)c(C(=O)O)c1
InChIInChI=1S/C23H20O5/c1-12(2)13-3-6-16(19(9-13)23(26)27)22-17-7-4-14(24)10-20(17)28-21-11-15(25)5-8-18(21)22/h3-12,14,24-25H,1-2H3,(H,26,27)
InChIKeyOLNNVAWLDUQNOG-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.22
Rot. Bonds3

About 2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid

2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid (PubChem CID 91343902) has the molecular formula C23H20O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid
PubChem CID91343902
Molecular FormulaC23H20O5
Molecular Weight376.41 g/mol
Exact Mass376.13
IUPAC Name2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(C2=C3C=CC(O)C=C3Oc3cc(O)ccc32)c(C(=O)O)c1
InChIInChI=1S/C23H20O5/c1-12(2)13-3-6-16(19(9-13)23(26)27)22-17-7-4-14(24)10-20(17)28-21-11-15(25)5-8-18(21)22/h3-12,14,24-25H,1-2H3,(H,26,27)
InChIKeyOLNNVAWLDUQNOG-UHFFFAOYSA-N
XLogP4.22
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid?
The IUPAC name of 2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid (CID 91343902) is 2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid.
What is the SMILES notation for 2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid?
The canonical SMILES for 2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid is CC(C)c1ccc(C2=C3C=CC(O)C=C3Oc3cc(O)ccc32)c(C(=O)O)c1.
What is the InChIKey of 2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid?
The InChIKey is OLNNVAWLDUQNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O5/c1-12(2)13-3-6-16(19(9-13)23(26)27)22-17-7-4-14(24)10-20(17)28-21-11-15(25)5-8-18(21)22/h3-12,14,24-25H,1-2H3,(H,26,27).
What are the key properties of 2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid?
2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid has a molecular weight of 376.41 g/mol, XLogP of 4.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid is sourced from PubChem (CID 91343902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).