(3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate

C17H18O5 — CID 85439559

IUPAC(3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate
SMILESCC(=O)OC1CCC2=CC(OC2=O)c2c(C)coc2C=C1C
InChIInChI=1S/C17H18O5/c1-9-6-14-16(10(2)8-20-14)15-7-12(17(19)22-15)4-5-13(9)21-11(3)18/h6-8,13,15H,4-5H2,1-3H3
InChIKeyPOZFTWCDGVFNCC-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.24
Rot. Bonds1

About (3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate

(3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate (PubChem CID 85439559) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is (3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate.

Molecular Properties

Compound Name(3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate
PubChem CID85439559
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name(3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate
SMILESCC(=O)OC1CCC2=CC(OC2=O)c2c(C)coc2C=C1C
InChIInChI=1S/C17H18O5/c1-9-6-14-16(10(2)8-20-14)15-7-12(17(19)22-15)4-5-13(9)21-11(3)18/h6-8,13,15H,4-5H2,1-3H3
InChIKeyPOZFTWCDGVFNCC-UHFFFAOYSA-N
XLogP3.24
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,4S,12S,13R)-5,10-dimethyl-15-oxo-8,14,16-trioxatetracyclo[10.2.2.01,13.07,11]hexadeca-5,7(11),9-trien-4-yl] acetate
CID 154732101
(3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate
CID 604345
[(1R,8Z,10R)-3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-10-yl] acetate
CID 162919802
(2-methyl-4-oxocyclohex-2-en-1-yl) acetate
CID 10986648
3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-one
CID 618457
[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate
CID 155532815
(1S,6R,12R)-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,9(16),13-triene-3,8-dione
CID 100930166
[(1R)-2,3-dimethylcyclopent-2-en-1-yl] acetate
CID 162420340
[(7S,9S,10Z,11aR)-7-acetyloxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 163085906
[(7S,9R,10E,11aR)-7-acetyloxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 163085907
(4S,5E,8R,9R)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one
CID 24939423
4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one
CID 74369134

Frequently Asked Questions

What is the IUPAC name of (3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate?
The IUPAC name of (3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate (CID 85439559) is (3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate.
What is the SMILES notation for (3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate?
The canonical SMILES for (3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate is CC(=O)OC1CCC2=CC(OC2=O)c2c(C)coc2C=C1C.
What is the InChIKey of (3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate?
The InChIKey is POZFTWCDGVFNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-9-6-14-16(10(2)8-20-14)15-7-12(17(19)22-15)4-5-13(9)21-11(3)18/h6-8,13,15H,4-5H2,1-3H3.
What are the key properties of (3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate?
(3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate has a molecular weight of 302.33 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,8-dimethyl-13-oxo-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,7,12(15)-tetraen-9-yl) acetate is sourced from PubChem (CID 85439559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).