[1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate

C20H26O8 — CID 89393689

IUPAC[1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C20H26O8/c1-9(2)17(21)25-10(3)18(22)26-11(4)19(23)28-16-13-5-12-6-14(8-13)20(24)27-15(16)7-12/h10-16H,1,5-8H2,2-4H3
InChIKeySYNLVOCSPSBALD-UHFFFAOYSA-N
MW394.42 g/mol
LogP1.70
Rot. Bonds6

About [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate

[1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate (PubChem CID 89393689) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate
PubChem CID89393689
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name[1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C20H26O8/c1-9(2)17(21)25-10(3)18(22)26-11(4)19(23)28-16-13-5-12-6-14(8-13)20(24)27-15(16)7-12/h10-16H,1,5-8H2,2-4H3
InChIKeySYNLVOCSPSBALD-UHFFFAOYSA-N
XLogP1.70
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate
CID 160524642
[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate
CID 88899227
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate
CID 88899749
[1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2-methylprop-2-enoate
CID 70671929
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-chlorobutanoyloxy)butanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-chloropropanoyloxy)butanoate;1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2-chlorobutanoate;1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propyl 2-chlorobutanoate;1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propyl 2-chloropropanoate;[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate
CID 160663227
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate
CID 88899730
[(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate
CID 129082604
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 4-chloro-4-oxobutanoate
CID 129263937
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid
CID 70331698
(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate
CID 161239166
[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2,3,3-tetramethylbutanoate
CID 170181304
2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 89393676

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate (CID 89393689) is [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3.
What is the InChIKey of [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is SYNLVOCSPSBALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O8/c1-9(2)17(21)25-10(3)18(22)26-11(4)19(23)28-16-13-5-12-6-14(8-13)20(24)27-15(16)7-12/h10-16H,1,5-8H2,2-4H3.
What are the key properties of [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate?
[1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 394.42 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89393689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).