methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate

C25H28O5 — CID 3127859

IUPACmethyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C25H28O5/c1-24(2)10-16(26)21-18(12-24)30-19-13-25(3,4)11-17(27)22(19)20(21)14-6-8-15(9-7-14)23(28)29-5/h6-9,20H,10-13H2,1-5H3
InChIKeyYFMFDOQYINRNRW-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.87
Rot. Bonds2

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

methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate (PubChem CID 3127859) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate
PubChem CID3127859
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Namemethyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate
SMILESCOC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C25H28O5/c1-24(2)10-16(26)21-18(12-24)30-19-13-25(3,4)11-17(27)22(19)20(21)14-6-8-15(9-7-14)23(28)29-5/h6-9,20H,10-13H2,1-5H3
InChIKeyYFMFDOQYINRNRW-UHFFFAOYSA-N
XLogP4.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate?
The IUPAC name of methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate (CID 3127859) is methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate.
What is the SMILES notation for methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate?
The canonical SMILES for methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate is COC(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate?
The InChIKey is YFMFDOQYINRNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5/c1-24(2)10-16(26)21-18(12-24)30-19-13-25(3,4)11-17(27)22(19)20(21)14-6-8-15(9-7-14)23(28)29-5/h6-9,20H,10-13H2,1-5H3.
What are the key properties of methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate?
methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate has a molecular weight of 408.49 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoate is sourced from PubChem (CID 3127859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).