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

C20H26O5 — CID 4624025

IUPAC(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)methyl acetate
SMILESCC(=O)OCC1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H26O5/c1-11(21)24-10-12-17-13(22)6-19(2,3)8-15(17)25-16-9-20(4,5)7-14(23)18(12)16/h12H,6-10H2,1-5H3
InChIKeyXSUOIBAIDBVNMT-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.48
Rot. Bonds2

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

(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)methyl acetate (PubChem CID 4624025) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)methyl acetate.

Molecular Properties

Compound Name(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)methyl acetate
PubChem CID4624025
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)methyl acetate
SMILESCC(=O)OCC1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H26O5/c1-11(21)24-10-12-17-13(22)6-19(2,3)8-15(17)25-16-9-20(4,5)7-14(23)18(12)16/h12H,6-10H2,1-5H3
InChIKeyXSUOIBAIDBVNMT-UHFFFAOYSA-N
XLogP3.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)methyl acetate?
The IUPAC name of (3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)methyl acetate (CID 4624025) is (3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)methyl acetate.
What is the SMILES notation for (3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)methyl acetate?
The canonical SMILES for (3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)methyl acetate is CC(=O)OCC1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of (3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)methyl acetate?
The InChIKey is XSUOIBAIDBVNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-11(21)24-10-12-17-13(22)6-19(2,3)8-15(17)25-16-9-20(4,5)7-14(23)18(12)16/h12H,6-10H2,1-5H3.
What are the key properties of (3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)methyl acetate?
(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)methyl acetate has a molecular weight of 346.42 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)methyl acetate is sourced from PubChem (CID 4624025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).