[(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

C23H36O5 — CID 166571401

IUPAC[(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
SMILESC/C=C1/C2C(CCC1[C@@]1(C)CCCC(C)(C)C1)[C@H](OC(C)=O)O[C@@H]2OC(C)=O
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+/m1/s1
InChIKeyOPYIJBCSSUHECU-FKGNWUSXSA-N
MW392.54 g/mol
LogP4.99
Rot. Bonds3

About [(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

[(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 (PubChem CID 166571401) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166571401
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name[(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
SMILESC/C=C1/C2C(CCC1[C@@]1(C)CCCC(C)(C)C1)[C@H](OC(C)=O)O[C@@H]2OC(C)=O
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+/m1/s1
InChIKeyOPYIJBCSSUHECU-FKGNWUSXSA-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 [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C1/C2C(CCC1[C@@]1(C)CCCC(C)(C)C1)[C@H](OC(C)=O)O[C@@H]2OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is OPYIJBCSSUHECU-FKGNWUSXSA-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+/m1/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 166571401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).