[(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

C23H36O5 — CID 162988620

IUPAC[(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
SMILESC/C=C1/[C@H]2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@H]2CC[C@H]1[C@@]1(C)CCCC(C)(C)C1
InChIInChI=1S/C23H36O5/c1-7-16-18(23(6)12-8-11-22(4,5)13-23)10-9-17-19(16)21(27-15(3)25)28-20(17)26-14(2)24/h7,17-21H,8-13H2,1-6H3/b16-7+/t17-,18+,19+,20-,21+,23-/m0/s1
InChIKeyOPYIJBCSSUHECU-OYHFKWNISA-N
MW392.54 g/mol
LogP4.99
Rot. Bonds3

About [(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

[(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 (PubChem CID 162988620) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162988620
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name[(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
SMILESC/C=C1/[C@H]2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@H]2CC[C@H]1[C@@]1(C)CCCC(C)(C)C1
InChIInChI=1S/C23H36O5/c1-7-16-18(23(6)12-8-11-22(4,5)13-23)10-9-17-19(16)21(27-15(3)25)28-20(17)26-14(2)24/h7,17-21H,8-13H2,1-6H3/b16-7+/t17-,18+,19+,20-,21+,23-/m0/s1
InChIKeyOPYIJBCSSUHECU-OYHFKWNISA-N
XLogP4.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate
CID 139473551
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(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,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
[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
(1,3-diacetyloxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-11-yl) acetate
CID 14589183
[(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,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
[(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
CID 11038884
[(3aS,7aS)-6,6,7a-trimethyl-3-(2-methyl-5-oxohex-1-enylidene)-1,2,3a,4,5,7-hexahydroinden-2-yl] acetate
CID 101387508
[(1S,4R,7R)-3-acetyloxy-5-oxo-2-oxabicyclo[2.2.1]heptan-7-yl] acetate
CID 134922570

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C1/[C@H]2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@H]2CC[C@H]1[C@@]1(C)CCCC(C)(C)C1.
What is the InChIKey of [(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?
The InChIKey is OPYIJBCSSUHECU-OYHFKWNISA-N. The full InChI is InChI=1S/C23H36O5/c1-7-16-18(23(6)12-8-11-22(4,5)13-23)10-9-17-19(16)21(27-15(3)25)28-20(17)26-14(2)24/h7,17-21H,8-13H2,1-6H3/b16-7+/t17-,18+,19+,20-,21+,23-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 392.54 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162988620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).