(3,3,6,9,9-pentamethyl-1,7-dioxo-2,4,8,10-tetrahydrobenzo[c]chromen-6-yl)methyl acetate

C21H28O5 — CID 10689878

IUPAC(3,3,6,9,9-pentamethyl-1,7-dioxo-2,4,8,10-tetrahydrobenzo[c]chromen-6-yl)methyl acetate
SMILESCC(=O)OCC1(C)OC2=C(C(=O)CC(C)(C)C2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H28O5/c1-12(22)25-11-21(6)18-13(7-19(2,3)9-15(18)24)17-14(23)8-20(4,5)10-16(17)26-21/h7-11H2,1-6H3
InChIKeyHVPWWBLUHUVZAL-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.67
Rot. Bonds2

About (3,3,6,9,9-pentamethyl-1,7-dioxo-2,4,8,10-tetrahydrobenzo[c]chromen-6-yl)methyl acetate

(3,3,6,9,9-pentamethyl-1,7-dioxo-2,4,8,10-tetrahydrobenzo[c]chromen-6-yl)methyl acetate (PubChem CID 10689878) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (3,3,6,9,9-pentamethyl-1,7-dioxo-2,4,8,10-tetrahydrobenzo[c]chromen-6-yl)methyl acetate.

Molecular Properties

Compound Name(3,3,6,9,9-pentamethyl-1,7-dioxo-2,4,8,10-tetrahydrobenzo[c]chromen-6-yl)methyl acetate
PubChem CID10689878
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(3,3,6,9,9-pentamethyl-1,7-dioxo-2,4,8,10-tetrahydrobenzo[c]chromen-6-yl)methyl acetate
SMILESCC(=O)OCC1(C)OC2=C(C(=O)CC(C)(C)C2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H28O5/c1-12(22)25-11-21(6)18-13(7-19(2,3)9-15(18)24)17-14(23)8-20(4,5)10-16(17)26-21/h7-11H2,1-6H3
InChIKeyHVPWWBLUHUVZAL-UHFFFAOYSA-N
XLogP3.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 7,7-dimethyl-2,5-dioxo-6,8-dihydrochromene-4-carboxylate
CID 102258169
Tert-butyl 2,3,5,6,7,8,9,10-octahydrobenzo[h][1,4]benzodioxine-5-carboxylate
CID 17756566
trimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate
CID 102258168
2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate
CID 102258170

Frequently Asked Questions

What is the IUPAC name of (3,3,6,9,9-pentamethyl-1,7-dioxo-2,4,8,10-tetrahydrobenzo[c]chromen-6-yl)methyl acetate?
The IUPAC name of (3,3,6,9,9-pentamethyl-1,7-dioxo-2,4,8,10-tetrahydrobenzo[c]chromen-6-yl)methyl acetate (CID 10689878) is (3,3,6,9,9-pentamethyl-1,7-dioxo-2,4,8,10-tetrahydrobenzo[c]chromen-6-yl)methyl acetate.
What is the SMILES notation for (3,3,6,9,9-pentamethyl-1,7-dioxo-2,4,8,10-tetrahydrobenzo[c]chromen-6-yl)methyl acetate?
The canonical SMILES for (3,3,6,9,9-pentamethyl-1,7-dioxo-2,4,8,10-tetrahydrobenzo[c]chromen-6-yl)methyl acetate is CC(=O)OCC1(C)OC2=C(C(=O)CC(C)(C)C2)C2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of (3,3,6,9,9-pentamethyl-1,7-dioxo-2,4,8,10-tetrahydrobenzo[c]chromen-6-yl)methyl acetate?
The InChIKey is HVPWWBLUHUVZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5/c1-12(22)25-11-21(6)18-13(7-19(2,3)9-15(18)24)17-14(23)8-20(4,5)10-16(17)26-21/h7-11H2,1-6H3.
What are the key properties of (3,3,6,9,9-pentamethyl-1,7-dioxo-2,4,8,10-tetrahydrobenzo[c]chromen-6-yl)methyl acetate?
(3,3,6,9,9-pentamethyl-1,7-dioxo-2,4,8,10-tetrahydrobenzo[c]chromen-6-yl)methyl acetate has a molecular weight of 360.45 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,6,9,9-pentamethyl-1,7-dioxo-2,4,8,10-tetrahydrobenzo[c]chromen-6-yl)methyl acetate is sourced from PubChem (CID 10689878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).