[1-[3-(1,3-dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate

C24H36O8 — CID 54071994

IUPAC[1-[3-(1,3-dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate
SMILESCCCC(OC(C)=O)C(OC)C1OC(=O)CCC=CC=CC(=O)C(C)CC1C1OCCO1
InChIInChI=1S/C24H36O8/c1-5-10-20(31-17(3)25)23(28-4)22-18(24-29-13-14-30-24)15-16(2)19(26)11-8-6-7-9-12-21(27)32-22/h6-8,11,16,18,20,22-24H,5,9-10,12-15H2,1-4H3
InChIKeyMHCFBFYNOJIBCM-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.14
Rot. Bonds7

About [1-[3-(1,3-dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate

[1-[3-(1,3-dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate (PubChem CID 54071994) has the molecular formula C24H36O8 and a molecular weight of 452.54 g/mol. Its IUPAC name is [1-[3-(1,3-dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate.

Molecular Properties

Compound Name[1-[3-(1,3-dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate
PubChem CID54071994
Molecular FormulaC24H36O8
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Name[1-[3-(1,3-dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate
SMILESCCCC(OC(C)=O)C(OC)C1OC(=O)CCC=CC=CC(=O)C(C)CC1C1OCCO1
InChIInChI=1S/C24H36O8/c1-5-10-20(31-17(3)25)23(28-4)22-18(24-29-13-14-30-24)15-16(2)19(26)11-8-6-7-9-12-21(27)32-22/h6-8,11,16,18,20,22-24H,5,9-10,12-15H2,1-4H3
InChIKeyMHCFBFYNOJIBCM-UHFFFAOYSA-N
XLogP3.14
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-[3-(1,3-dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate with MolForge

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Related Compounds

(1S,2S,3R,7R,8R,9E,11E,14R,16R)-7-ethyl-3-hydroxy-8-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-2,10,14-trimethyl-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-diene-5,13-dione
CID 14136299
5-O-alpha-L-rhamnosyltylactone
CID 139587164
7,16-Diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 162954471
Tylonolide hemiacetal
CID 6443575
ethyl (1S,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
CID 134832495
ethyl (1R,6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
CID 134832496
ethyl (6R)-6-[(3aR,5R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxocyclohex-3-ene-1-carboxylate
CID 134832497
(4R,5S,6S,7S,9R,15S,16R)-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 162954472
(2S,3aR,5R,12R,16R,17S,17aS)a16aHydroxya2,17adimethoxya5,12adimethyla2H,3H,3aH,4H,5H,6H,11H,12H,14H,15H,16H,17H,17aHafuro[2,3af]oxacyclohexadecanea6,14adione
CID 165365484
[(1S,2S,3R,7R,9E,11E,14R,16R)-18-hydroxy-2-methoxy-7,14-dimethyl-5,13-dioxo-6,19-dioxabicyclo[14.3.0]nonadeca-9,11-dien-3-yl] acetate
CID 11048142
Wsmkltcwlzntgc-vrhvqrjwsa-
CID 23259864
[(11E,13E)-7-(1,3-dioxolan-2-ylmethyl)-6-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
CID 12907471

Frequently Asked Questions

What is the IUPAC name of [1-[3-(1,3-dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate?
The IUPAC name of [1-[3-(1,3-dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate (CID 54071994) is [1-[3-(1,3-dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate.
What is the SMILES notation for [1-[3-(1,3-dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate?
The canonical SMILES for [1-[3-(1,3-dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate is CCCC(OC(C)=O)C(OC)C1OC(=O)CCC=CC=CC(=O)C(C)CC1C1OCCO1.
What is the InChIKey of [1-[3-(1,3-dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate?
The InChIKey is MHCFBFYNOJIBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O8/c1-5-10-20(31-17(3)25)23(28-4)22-18(24-29-13-14-30-24)15-16(2)19(26)11-8-6-7-9-12-21(27)32-22/h6-8,11,16,18,20,22-24H,5,9-10,12-15H2,1-4H3.
What are the key properties of [1-[3-(1,3-dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate?
[1-[3-(1,3-dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate has a molecular weight of 452.54 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(1,3-dioxolan-2-yl)-5-methyl-6,13-dioxo-1-oxacyclotrideca-7,9-dien-2-yl]-1-methoxypentan-2-yl] acetate is sourced from PubChem (CID 54071994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).