(1,6,13-trimethyl-9,12-dioxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadec-10(17)-en-6-yl) acetate

C22H28O5 — CID 162920129

IUPAC(1,6,13-trimethyl-9,12-dioxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadec-10(17)-en-6-yl) acetate
SMILESCC(=O)OC1(C)CC23CC1CCC2C1(C)CCCC2(C)C(=O)OC(=C21)C3=O
InChIInChI=1S/C22H28O5/c1-12(23)27-21(4)11-22-10-13(21)6-7-14(22)19(2)8-5-9-20(3)16(19)15(17(22)24)26-18(20)25/h13-14H,5-11H2,1-4H3
InChIKeyWCEZVSDJKHTTES-UHFFFAOYSA-N
MW372.46 g/mol
LogP3.70
Rot. Bonds1

About (1,6,13-trimethyl-9,12-dioxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadec-10(17)-en-6-yl) acetate

(1,6,13-trimethyl-9,12-dioxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadec-10(17)-en-6-yl) acetate (PubChem CID 162920129) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (1,6,13-trimethyl-9,12-dioxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadec-10(17)-en-6-yl) acetate.

Molecular Properties

Compound Name(1,6,13-trimethyl-9,12-dioxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadec-10(17)-en-6-yl) acetate
PubChem CID162920129
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(1,6,13-trimethyl-9,12-dioxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadec-10(17)-en-6-yl) acetate
SMILESCC(=O)OC1(C)CC23CC1CCC2C1(C)CCCC2(C)C(=O)OC(=C21)C3=O
InChIInChI=1S/C22H28O5/c1-12(23)27-21(4)11-22-10-13(21)6-7-14(22)19(2)8-5-9-20(3)16(19)15(17(22)24)26-18(20)25/h13-14H,5-11H2,1-4H3
InChIKeyWCEZVSDJKHTTES-UHFFFAOYSA-N
XLogP3.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,5R,9R,16R)-5,9-dimethyl-2,4-dioxo-3-oxatetracyclo[7.6.1.05,16.010,15]hexadeca-10,12,14-trien-1-yl] acetate
CID 163045020
(2-acetyl-1-methylcyclopentyl) acetate
CID 12714397
(1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one
CID 11254839
(1R,2R,5R,6R,8R,9R,10S,11R)-6-hydroxy-6,11-dimethyl-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 163188416
[(1R,2R,5S,9S,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10067215
[(1R,2R)-2-hydroxy-1-methylcyclohexyl] acetate
CID 11062866
[(1R,2S,5S)-2-methyl-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl] acetate
CID 20837671
(1R,12R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraene-8,11-dione
CID 11244281
[(1S,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 98139389
[(1S,2R,5S,7R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 122610127
[(2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 134736182
[(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 927604

Frequently Asked Questions

What is the IUPAC name of (1,6,13-trimethyl-9,12-dioxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadec-10(17)-en-6-yl) acetate?
The IUPAC name of (1,6,13-trimethyl-9,12-dioxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadec-10(17)-en-6-yl) acetate (CID 162920129) is (1,6,13-trimethyl-9,12-dioxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadec-10(17)-en-6-yl) acetate.
What is the SMILES notation for (1,6,13-trimethyl-9,12-dioxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadec-10(17)-en-6-yl) acetate?
The canonical SMILES for (1,6,13-trimethyl-9,12-dioxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadec-10(17)-en-6-yl) acetate is CC(=O)OC1(C)CC23CC1CCC2C1(C)CCCC2(C)C(=O)OC(=C21)C3=O.
What is the InChIKey of (1,6,13-trimethyl-9,12-dioxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadec-10(17)-en-6-yl) acetate?
The InChIKey is WCEZVSDJKHTTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5/c1-12(23)27-21(4)11-22-10-13(21)6-7-14(22)19(2)8-5-9-20(3)16(19)15(17(22)24)26-18(20)25/h13-14H,5-11H2,1-4H3.
What are the key properties of (1,6,13-trimethyl-9,12-dioxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadec-10(17)-en-6-yl) acetate?
(1,6,13-trimethyl-9,12-dioxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadec-10(17)-en-6-yl) acetate has a molecular weight of 372.46 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6,13-trimethyl-9,12-dioxo-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadec-10(17)-en-6-yl) acetate is sourced from PubChem (CID 162920129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).