[4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate

C24H34O8 — CID 163114778

IUPAC[4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate
SMILESCCCC(=O)OC1C(OC(C)=O)OC2OC3OC(=O)C(=CC4(C)CCCC(C)(C)C4)C3C21
InChIInChI=1S/C24H34O8/c1-6-8-15(26)29-18-17-16-14(11-24(5)10-7-9-23(3,4)12-24)19(27)30-20(16)31-21(17)32-22(18)28-13(2)25/h11,16-18,20-22H,6-10,12H2,1-5H3
InChIKeyWEMHJMZIQSEKDW-UHFFFAOYSA-N
MW450.53 g/mol
LogP3.62
Rot. Bonds5

About [4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate

[4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate (PubChem CID 163114778) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is [4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate.

Molecular Properties

Compound Name[4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate
PubChem CID163114778
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name[4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate
SMILESCCCC(=O)OC1C(OC(C)=O)OC2OC3OC(=O)C(=CC4(C)CCCC(C)(C)C4)C3C21
InChIInChI=1S/C24H34O8/c1-6-8-15(26)29-18-17-16-14(11-24(5)10-7-9-23(3,4)12-24)19(27)30-20(16)31-21(17)32-22(18)28-13(2)25/h11,16-18,20-22H,6-10,12H2,1-5H3
InChIKeyWEMHJMZIQSEKDW-UHFFFAOYSA-N
XLogP3.62
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.62
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'}

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Related Compounds

[(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[(2Z)-2-(3,3-dimethylcyclohexylidene)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate
CID 163107715
[(1R,2S,3S,4R,6S,8S,11Z)-4-acetyloxy-11-[2-[(1R)-1-acetyloxy-3,3-dimethylcyclohexyl]ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate
CID 163190317
[(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[2-(1-acetyloxy-3,3-dimethylcyclohexyl)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate
CID 46882976
[(1R,2S,3S,4R,6R,8S,11Z)-4-acetyloxy-11-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate
CID 11004324
[(1S,3R,4E)-3-acetyloxy-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
CID 166571401
[(1R,3S,3aS,4E,5S,7aS)-3-acetyloxy-4-ethylidene-5-[(1S)-1,3,3-trimethylcyclohexyl]-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl] acetate
CID 162988620
[(2R,3S,4S,5R,6R)-5-butanoyloxy-6-ethoxy-3,4-dihydroxyoxan-2-yl]methyl butanoate
CID 102355622
[(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate
CID 22832373
[(1S,2R,4S,6R,7R,8R,9R,13R,14R)-4-acetyloxy-14-hydroxy-9,13-dimethyl-3-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 162870722
[3-(hydroxymethyl)oxiran-2-yl] butanoate
CID 174810344
[(2R,3R,4R,5S,6R)-3-acetamido-2-butanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] butanoate
CID 67370595
(1R,2R,3E,6S,8S)-3-[(2E)-2-(3,3-dimethylcyclohexylidene)ethylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undec-10-en-4-one
CID 10891987

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate?
The IUPAC name of [4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate (CID 163114778) is [4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate.
What is the SMILES notation for [4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate?
The canonical SMILES for [4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate is CCCC(=O)OC1C(OC(C)=O)OC2OC3OC(=O)C(=CC4(C)CCCC(C)(C)C4)C3C21.
What is the InChIKey of [4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate?
The InChIKey is WEMHJMZIQSEKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O8/c1-6-8-15(26)29-18-17-16-14(11-24(5)10-7-9-23(3,4)12-24)19(27)30-20(16)31-21(17)32-22(18)28-13(2)25/h11,16-18,20-22H,6-10,12H2,1-5H3.
What are the key properties of [4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate?
[4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate has a molecular weight of 450.53 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-10-oxo-11-[(1,3,3-trimethylcyclohexyl)methylidene]-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] butanoate is sourced from PubChem (CID 163114778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).