[(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

C24H32O8 — CID 163107715

IUPAC[(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
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(C)=O)O[C@H]2O[C@H]3OC(=O)/C(=C\C=C4\CCCC(C)(C)C4)[C@H]3[C@H]21
InChIInChI=1S/C24H32O8/c1-5-7-16(26)29-19-18-17-15(10-9-14-8-6-11-24(3,4)12-14)20(27)30-21(17)31-22(18)32-23(19)28-13(2)25/h9-10,17-19,21-23H,5-8,11-12H2,1-4H3/b14-9-,15-10-/t17-,18-,19-,21+,22+,23-/m0/s1
InChIKeyBWSZCKKJVLOPJO-ZMQZXGJMSA-N
MW448.51 g/mol
LogP3.54
Rot. Bonds5

About [(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

[(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 (PubChem CID 163107715) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163107715
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name[(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
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(C)=O)O[C@H]2O[C@H]3OC(=O)/C(=C\C=C4\CCCC(C)(C)C4)[C@H]3[C@H]21
InChIInChI=1S/C24H32O8/c1-5-7-16(26)29-19-18-17-15(10-9-14-8-6-11-24(3,4)12-14)20(27)30-21(17)31-22(18)32-23(19)28-13(2)25/h9-10,17-19,21-23H,5-8,11-12H2,1-4H3/b14-9-,15-10-/t17-,18-,19-,21+,22+,23-/m0/s1
InChIKeyBWSZCKKJVLOPJO-ZMQZXGJMSA-N
XLogP3.54
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.54
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 [(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 with MolForge

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Related Compounds

[(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
[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
[(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,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
2-(3,3-dimethylcyclohexylidene)acetaldehyde;(2Z)-2-(3,3-dimethylcyclohexylidene)ethanol;(E)-hex-2-en-1-ol;2-[(1R,2S)-1-methyl-2-prop-1-en-2-ylcyclobutyl]ethanol
CID 173267101
(2E)-2-(3,3-dimethylcyclohexylidene)acetic acid
CID 6428755
[(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
[(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
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCC(=O)O[C@@H]1[C@@H](OC(C)=O)O[C@H]2O[C@H]3OC(=O)/C(=C\C=C4\CCCC(C)(C)C4)[C@H]3[C@H]21.
What is the InChIKey of [(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?
The InChIKey is BWSZCKKJVLOPJO-ZMQZXGJMSA-N. The full InChI is InChI=1S/C24H32O8/c1-5-7-16(26)29-19-18-17-15(10-9-14-8-6-11-24(3,4)12-14)20(27)30-21(17)31-22(18)32-23(19)28-13(2)25/h9-10,17-19,21-23H,5-8,11-12H2,1-4H3/b14-9-,15-10-/t17-,18-,19-,21+,22+,23-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 448.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163107715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).