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

C17H23ClO6 — CID 88899227

IUPAC[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate
SMILESCCC(Cl)C(=O)OC(C)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C17H23ClO6/c1-3-12(18)17(21)22-8(2)15(19)24-14-10-4-9-5-11(7-10)16(20)23-13(14)6-9/h8-14H,3-7H2,1-2H3
InChIKeyKLPHSFNWIIUMMC-UHFFFAOYSA-N
MW358.82 g/mol
LogP2.21
Rot. Bonds5

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

[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate (PubChem CID 88899227) has the molecular formula C17H23ClO6 and a molecular weight of 358.82 g/mol. Its IUPAC name is [1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate.

Molecular Properties

Compound Name[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate
PubChem CID88899227
Molecular FormulaC17H23ClO6
Molecular Weight358.82 g/mol
Exact Mass358.12
IUPAC Name[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate
SMILESCCC(Cl)C(=O)OC(C)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3
InChIInChI=1S/C17H23ClO6/c1-3-12(18)17(21)22-8(2)15(19)24-14-10-4-9-5-11(7-10)16(20)23-13(14)6-9/h8-14H,3-7H2,1-2H3
InChIKeyKLPHSFNWIIUMMC-UHFFFAOYSA-N
XLogP2.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-(2-bromoacetyl)oxypropanoate
CID 88899749
[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
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-bromoacetate
CID 88899730
1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxycarbonyloxy]ethyl 2-methylprop-2-enoate
CID 160524642
[(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
[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
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethanesulfinic acid
CID 70331698
2-(bromomethoxy)-4-oxatricyclo[4.3.1.13,8]undecan-5-one
CID 89393676
(8-methyl-3-oxo-2-oxabicyclo[4.3.1]decan-9-yl) 2-(2-chlorobutanoyloxy)butanoate
CID 88899370
2-[2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]acetyl]oxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxymethyl 2,2-dimethylbutanoate;[2-oxo-2-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethoxy]ethyl] 2,2-dimethylbutanoate
CID 162078010

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate?
The IUPAC name of [1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate (CID 88899227) is [1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate.
What is the SMILES notation for [1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate?
The canonical SMILES for [1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate is CCC(Cl)C(=O)OC(C)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3.
What is the InChIKey of [1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate?
The InChIKey is KLPHSFNWIIUMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO6/c1-3-12(18)17(21)22-8(2)15(19)24-14-10-4-9-5-11(7-10)16(20)23-13(14)6-9/h8-14H,3-7H2,1-2H3.
What are the key properties of [1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate?
[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate has a molecular weight of 358.82 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate is sourced from PubChem (CID 88899227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).