ethyl 2-(9-methyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthen-9-yl)acetate

C18H22O5 — CID 620866

IUPACethyl 2-(9-methyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthen-9-yl)acetate
SMILESCCOC(=O)CC1(C)C2=C(CCCC2=O)OC2=C1C(=O)CCC2
InChIInChI=1S/C18H22O5/c1-3-22-15(21)10-18(2)16-11(19)6-4-8-13(16)23-14-9-5-7-12(20)17(14)18/h3-10H2,1-2H3
InChIKeyZFMQAKZAFNQEIV-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.99
Rot. Bonds3

About ethyl 2-(9-methyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthen-9-yl)acetate

ethyl 2-(9-methyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthen-9-yl)acetate (PubChem CID 620866) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 2-(9-methyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthen-9-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(9-methyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthen-9-yl)acetate
PubChem CID620866
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Nameethyl 2-(9-methyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthen-9-yl)acetate
SMILESCCOC(=O)CC1(C)C2=C(CCCC2=O)OC2=C1C(=O)CCC2
InChIInChI=1S/C18H22O5/c1-3-22-15(21)10-18(2)16-11(19)6-4-8-13(16)23-14-9-5-7-12(20)17(14)18/h3-10H2,1-2H3
InChIKeyZFMQAKZAFNQEIV-UHFFFAOYSA-N
XLogP2.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,6,6-Tetramethyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 727017
(8a-[(acetyloxy)methyl]-5-methyl-6-oxo-2,3,4,6,7,8-hexahydro-1(1H)-naphthalenyl)methyl acetate
CID 4329065
3,3,6,6,9,9-Hexamethyl-2,4,5,7-tetrahydroxanthene-1,8-dione
CID 739331
3-ethyl-7,7-dimethyl-2-propyl-7,8-dihydro-4H-chromene-4,5(6H)-dione
CID 759610
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 1209038
9-butyl-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 2137775
9-butyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 2137779
3,3,6,6,9-pentamethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 322714
Ethyl 7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylate
CID 345332
9-Acetyl-3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthene
CID 684214
Octahydroxanthen-1,9-dione, 3,3,7,7,-tetramethyl-10-propyl-
CID 623556
9,9'-(Propane-1,3-diyl)bis[3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1h-xanthene-1,8(2h)-dione]
CID 15894171

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(9-methyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthen-9-yl)acetate?
The IUPAC name of ethyl 2-(9-methyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthen-9-yl)acetate (CID 620866) is ethyl 2-(9-methyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthen-9-yl)acetate.
What is the SMILES notation for ethyl 2-(9-methyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthen-9-yl)acetate?
The canonical SMILES for ethyl 2-(9-methyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthen-9-yl)acetate is CCOC(=O)CC1(C)C2=C(CCCC2=O)OC2=C1C(=O)CCC2.
What is the InChIKey of ethyl 2-(9-methyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthen-9-yl)acetate?
The InChIKey is ZFMQAKZAFNQEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-3-22-15(21)10-18(2)16-11(19)6-4-8-13(16)23-14-9-5-7-12(20)17(14)18/h3-10H2,1-2H3.
What are the key properties of ethyl 2-(9-methyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthen-9-yl)acetate?
ethyl 2-(9-methyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthen-9-yl)acetate has a molecular weight of 318.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(9-methyl-1,8-dioxo-2,3,4,5,6,7-hexahydroxanthen-9-yl)acetate is sourced from PubChem (CID 620866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).