1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate

C18H26O8 — CID 23518138

IUPAC1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate
SMILESCCC(C)C(=O)OCCOC(=O)CCC(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C18H26O8/c1-3-11(2)17(21)24-9-8-23-15(19)6-7-16(20)25-13-5-4-12-10-14(13)26-18(12)22/h11-14H,3-10H2,1-2H3
InChIKeyJSRMPTFPAMSKJE-UHFFFAOYSA-N
MW370.40 g/mol
LogP1.54
Rot. Bonds9

About 1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate

1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate (PubChem CID 23518138) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate.

Molecular Properties

Compound Name1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate
PubChem CID23518138
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate
SMILESCCC(C)C(=O)OCCOC(=O)CCC(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C18H26O8/c1-3-11(2)17(21)24-9-8-23-15(19)6-7-16(20)25-13-5-4-12-10-14(13)26-18(12)22/h11-14H,3-10H2,1-2H3
InChIKeyJSRMPTFPAMSKJE-UHFFFAOYSA-N
XLogP1.54
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate with MolForge

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Launch Full Analysis

Related Compounds

(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2-methylpropanoate
CID 58225837
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoroacetate
CID 58225847
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoropropanoate
CID 58225894
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,2-difluoropropanoate
CID 59602389
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-methylpropanoate
CID 59602404
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602469
(4-Methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-methylpropanoate
CID 89512540
(7-Oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,3,3,3-tetrafluoro-2-methylpropanoate
CID 89960110
2,2-Difluoropropyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 122663896
2,2,4,4,4-Pentafluorobutyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 122663899
1,1,1-Trifluoropropan-2-yl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 122663900
2,2,2-Trifluoroethyl 4-(2,2-dimethylbutanoyloxy)-7-oxo-6-oxabicyclo[3.2.1]octane-2-carboxylate
CID 122663913

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate?
The IUPAC name of 1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate (CID 23518138) is 1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate.
What is the SMILES notation for 1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate?
The canonical SMILES for 1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate is CCC(C)C(=O)OCCOC(=O)CCC(=O)OC1CCC2CC1OC2=O.
What is the InChIKey of 1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate?
The InChIKey is JSRMPTFPAMSKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O8/c1-3-11(2)17(21)24-9-8-23-15(19)6-7-16(20)25-13-5-4-12-10-14(13)26-18(12)22/h11-14H,3-10H2,1-2H3.
What are the key properties of 1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate?
1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate has a molecular weight of 370.40 g/mol, XLogP of 1.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-methylbutanoyloxy)ethyl] 4-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanedioate is sourced from PubChem (CID 23518138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).