acetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate

C27H44O8 — CID 161373062

IUPACacetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate
SMILESC.CC(=O)OC(C)=O.CC(=O)OC1OCC2C3CC[C@@H](C3)[C@]12C.C[C@@]12C(O)OCC1C1CC[C@H]2C1
InChIInChI=1S/C12H18O3.C10H16O2.C4H6O3.CH4/c1-7(13)15-11-12(2)9-4-3-8(5-9)10(12)6-14-11;1-10-7-3-2-6(4-7)8(10)5-12-9(10)11;1-3(5)7-4(2)6;/h8-11H,3-6H2,1-2H3;6-9,11H,2-5H2,1H3;1-2H3;1H4/t8?,9-,10?,11?,12-;6?,7-,8?,9?,10-;;/m00../s1
InChIKeyVQSHLSGDGPMPIV-KTJMLDFLSA-N
MW496.64 g/mol
LogP4.08
Rot. Bonds1

About acetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate

acetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate (PubChem CID 161373062) has the molecular formula C27H44O8 and a molecular weight of 496.64 g/mol. Its IUPAC name is acetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate.

Molecular Properties

Compound Nameacetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate
PubChem CID161373062
Molecular FormulaC27H44O8
Molecular Weight496.64 g/mol
Exact Mass496.30
IUPAC Nameacetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate
SMILESC.CC(=O)OC(C)=O.CC(=O)OC1OCC2C3CC[C@@H](C3)[C@]12C.C[C@@]12C(O)OCC1C1CC[C@H]2C1
InChIInChI=1S/C12H18O3.C10H16O2.C4H6O3.CH4/c1-7(13)15-11-12(2)9-4-3-8(5-9)10(12)6-14-11;1-10-7-3-2-6(4-7)8(10)5-12-9(10)11;1-3(5)7-4(2)6;/h8-11H,3-6H2,1-2H3;6-9,11H,2-5H2,1H3;1-2H3;1H4/t8?,9-,10?,11?,12-;6?,7-,8?,9?,10-;;/m00../s1
InChIKeyVQSHLSGDGPMPIV-KTJMLDFLSA-N
XLogP4.08
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate with MolForge

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Related Compounds

acetic acid;acetyl acetate;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 157214391
(2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl) 2-iodo-2-methylbutanoate
CID 129168469
[(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 6579410
[(2R,6R)-6-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] acetate
CID 6427576
[acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate
CID 14335936
[(1S,3R,5S,8R,9S,10S,13S,14R,15R,17S)-3-hydroxy-1,10,13-trimethyl-15-(3-methyloxiran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88624356
[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 13094010
[(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate
CID 45091109
[(8R,9R,10S,13S,14S)-15-ethyl-3-hydroxy-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70386573
acetyl acetate;methane;3-methyl-2-oxaspiro[4.5]decan-1-ol;(3-methyl-2-oxaspiro[4.5]decan-1-yl) acetate
CID 160715093
acetyl 2-deuterioacetate
CID 22812327
(2,2,2-trideuterioacetyl) 2,2,2-trideuterioacetate
CID 87228938

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate?
The IUPAC name of acetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate (CID 161373062) is acetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate.
What is the SMILES notation for acetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate?
The canonical SMILES for acetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate is C.CC(=O)OC(C)=O.CC(=O)OC1OCC2C3CC[C@@H](C3)[C@]12C.C[C@@]12C(O)OCC1C1CC[C@H]2C1.
What is the InChIKey of acetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate?
The InChIKey is VQSHLSGDGPMPIV-KTJMLDFLSA-N. The full InChI is InChI=1S/C12H18O3.C10H16O2.C4H6O3.CH4/c1-7(13)15-11-12(2)9-4-3-8(5-9)10(12)6-14-11;1-10-7-3-2-6(4-7)8(10)5-12-9(10)11;1-3(5)7-4(2)6;/h8-11H,3-6H2,1-2H3;6-9,11H,2-5H2,1H3;1-2H3;1H4/t8?,9-,10?,11?,12-;6?,7-,8?,9?,10-;;/m00../s1.
What are the key properties of acetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate?
acetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate has a molecular weight of 496.64 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;methane;(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-ol;[(1S,2S)-2-methyl-4-oxatricyclo[5.2.1.02,6]decan-3-yl] acetate is sourced from PubChem (CID 161373062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).