propan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

C20H32O6 — CID 21351542

IUPACpropan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCCC1OC(CC)C2C3OC(CC3C(CC(=O)OC(C)C)OC(C)=O)C12
InChIInChI=1S/C20H32O6/c1-6-13-18-16-8-12(20(26-16)19(18)14(7-2)25-13)15(24-11(5)21)9-17(22)23-10(3)4/h10,12-16,18-20H,6-9H2,1-5H3
InChIKeyYNZGJGLXBPHAIM-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.87
Rot. Bonds7

About propan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

propan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (PubChem CID 21351542) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is propan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
PubChem CID21351542
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Namepropan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCCC1OC(CC)C2C3OC(CC3C(CC(=O)OC(C)C)OC(C)=O)C12
InChIInChI=1S/C20H32O6/c1-6-13-18-16-8-12(20(26-16)19(18)14(7-2)25-13)15(24-11(5)21)9-17(22)23-10(3)4/h10,12-16,18-20H,6-9H2,1-5H3
InChIKeyYNZGJGLXBPHAIM-UHFFFAOYSA-N
XLogP2.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate with MolForge

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Launch Full Analysis

Related Compounds

(6-Methyl-5-oxo-4,10-dioxatricyclo[5.2.1.0~2,6~]dec-1-yl)methyl pivalate
CID 4135980
1,3-Dioxooctahydro-4,7-epoxy-2-benzofuran-5-carboxylic acid
CID 3080111
[(1S,2R,6S,7R,8R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl]methyl 4-cyclohexylbutanoate
CID 44263953
Ethyl 1,3-dioxooctahydro-4,7-epoxy-2-benzofuran-5-carboxylate
CID 3080109
(1,3-dioxohexahydro-4,7-epoxy-2-benzofuran-4(1H)-yl)methyl acetate
CID 297175
8-(Cyclohexyloxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 44297106
(3,5-Dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl acetate
CID 44297108
3a,4,8,8a-Tetrahydro-6alpha-methylcarbonylmethyl-6beta-ethoxycarbornyl-5,7-cyclopropyl-4,8-epoxyisobenzofuran-1,3-dione
CID 11529644
(1S*,2R*,3S*,4R*,5R*)-5-Tetradecyloxymethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic anhydride
CID 139085000
[(1S,2S,6S,7R)-6-methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-1-yl]methyl acetate
CID 76764611
9,11-Diethyl-4,10,13-trioxatetracyclo[5.5.1.02,6.08,12]tridecane-3,5-dione
CID 20743828
5,5',5',6-Tetramethylspiro[7-oxabicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
CID 20789691

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The IUPAC name of propan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (CID 21351542) is propan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.
What is the SMILES notation for propan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The canonical SMILES for propan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is CCC1OC(CC)C2C3OC(CC3C(CC(=O)OC(C)C)OC(C)=O)C12.
What is the InChIKey of propan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The InChIKey is YNZGJGLXBPHAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6/c1-6-13-18-16-8-12(20(26-16)19(18)14(7-2)25-13)15(24-11(5)21)9-17(22)23-10(3)4/h10,12-16,18-20H,6-9H2,1-5H3.
What are the key properties of propan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
propan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate has a molecular weight of 368.47 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-acetyloxy-3-(3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is sourced from PubChem (CID 21351542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).