2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid

C25H28O6 — CID 1345443

IUPAC2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1C(=O)O
InChIInChI=1S/C25H28O6/c1-24(2)9-15(26)21-18(11-24)31-19-12-25(3,4)10-16(27)22(19)20(21)13-6-7-17(30-5)14(8-13)23(28)29/h6-8,20H,9-12H2,1-5H3,(H,28,29)
InChIKeyCBKFLQLORROFPL-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.79
Rot. Bonds3

About 2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid

2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid (PubChem CID 1345443) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid
PubChem CID1345443
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1C(=O)O
InChIInChI=1S/C25H28O6/c1-24(2)9-15(26)21-18(11-24)31-19-12-25(3,4)10-16(27)22(19)20(21)13-6-7-17(30-5)14(8-13)23(28)29/h6-8,20H,9-12H2,1-5H3,(H,28,29)
InChIKeyCBKFLQLORROFPL-UHFFFAOYSA-N
XLogP4.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid?
The IUPAC name of 2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid (CID 1345443) is 2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid.
What is the SMILES notation for 2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid?
The canonical SMILES for 2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid is COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid?
The InChIKey is CBKFLQLORROFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c1-24(2)9-15(26)21-18(11-24)31-19-12-25(3,4)10-16(27)22(19)20(21)13-6-7-17(30-5)14(8-13)23(28)29/h6-8,20H,9-12H2,1-5H3,(H,28,29).
What are the key properties of 2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid?
2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid has a molecular weight of 424.49 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid is sourced from PubChem (CID 1345443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).