methyl 3-oxo-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)ethyl]butanoate

C24H32O6 — CID 102203258

IUPACmethyl 3-oxo-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)ethyl]butanoate
SMILESCOC(=O)C(CCC1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2)C(C)=O
InChIInChI=1S/C24H32O6/c1-13(25)14(22(28)29-6)7-8-15-20-16(26)9-23(2,3)11-18(20)30-19-12-24(4,5)10-17(27)21(15)19/h14-15H,7-12H2,1-6H3
InChIKeyDYHWADPVDYKDAN-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.08
Rot. Bonds5

About methyl 3-oxo-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)ethyl]butanoate

methyl 3-oxo-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)ethyl]butanoate (PubChem CID 102203258) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is methyl 3-oxo-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)ethyl]butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)ethyl]butanoate
PubChem CID102203258
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Namemethyl 3-oxo-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)ethyl]butanoate
SMILESCOC(=O)C(CCC1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2)C(C)=O
InChIInChI=1S/C24H32O6/c1-13(25)14(22(28)29-6)7-8-15-20-16(26)9-23(2,3)11-18(20)30-19-12-24(4,5)10-17(27)21(15)19/h14-15H,7-12H2,1-6H3
InChIKeyDYHWADPVDYKDAN-UHFFFAOYSA-N
XLogP4.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)ethyl]butanoate?
The IUPAC name of methyl 3-oxo-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)ethyl]butanoate (CID 102203258) is methyl 3-oxo-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)ethyl]butanoate.
What is the SMILES notation for methyl 3-oxo-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)ethyl]butanoate?
The canonical SMILES for methyl 3-oxo-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)ethyl]butanoate is COC(=O)C(CCC1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2)C(C)=O.
What is the InChIKey of methyl 3-oxo-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)ethyl]butanoate?
The InChIKey is DYHWADPVDYKDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O6/c1-13(25)14(22(28)29-6)7-8-15-20-16(26)9-23(2,3)11-18(20)30-19-12-24(4,5)10-17(27)21(15)19/h14-15H,7-12H2,1-6H3.
What are the key properties of methyl 3-oxo-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)ethyl]butanoate?
methyl 3-oxo-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)ethyl]butanoate has a molecular weight of 416.51 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-[2-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)ethyl]butanoate is sourced from PubChem (CID 102203258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).