1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate

C27H40O6 — CID 23391423

IUPAC1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC1CC2CC1C1CCCC21)C(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C27H40O6/c1-5-27(4,25(30)32-20-10-9-15-12-22(20)31-23(15)28)14-26(2,3)24(29)33-21-13-16-11-19(21)18-8-6-7-17(16)18/h15-22H,5-14H2,1-4H3
InChIKeyGHICTEPGAYMQFC-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.82
Rot. Bonds7

About 1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate

1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 23391423) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is 1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID23391423
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC1CC2CC1C1CCCC21)C(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C27H40O6/c1-5-27(4,25(30)32-20-10-9-15-12-22(20)31-23(15)28)14-26(2,3)24(29)33-21-13-16-11-19(21)18-8-6-7-17(16)18/h15-22H,5-14H2,1-4H3
InChIKeyGHICTEPGAYMQFC-UHFFFAOYSA-N
XLogP4.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate (CID 23391423) is 1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC1CC2CC1C1CCCC21)C(=O)OC1CCC2CC1OC2=O.
What is the InChIKey of 1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is GHICTEPGAYMQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O6/c1-5-27(4,25(30)32-20-10-9-15-12-22(20)31-23(15)28)14-26(2,3)24(29)33-21-13-16-11-19(21)18-8-6-7-17(16)18/h15-22H,5-14H2,1-4H3.
What are the key properties of 1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 460.61 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 5-O-(8-tricyclo[5.2.1.02,6]decanyl) 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 23391423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).