[(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate

C18H28O4 — CID 53248052

IUPAC[(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate
SMILESCO[C@@H]1O[C@H]2CCC3=C[C@@H](OC(C)=O)C[C@H](C)[C@@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C18H28O4/c1-10-8-14(21-12(3)19)9-13-6-7-15-16(18(10,13)4)11(2)17(20-5)22-15/h9-11,14-17H,6-8H2,1-5H3/t10-,11-,14-,15-,16-,17+,18+/m0/s1
InChIKeyHNGXYIVQLQGYNF-QHMILBNKSA-N
MW308.42 g/mol
LogP3.31
Rot. Bonds2

About [(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate

[(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate (PubChem CID 53248052) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is [(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate
PubChem CID53248052
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name[(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate
SMILESCO[C@@H]1O[C@H]2CCC3=C[C@@H](OC(C)=O)C[C@H](C)[C@@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C18H28O4/c1-10-8-14(21-12(3)19)9-13-6-7-15-16(18(10,13)4)11(2)17(20-5)22-15/h9-11,14-17H,6-8H2,1-5H3/t10-,11-,14-,15-,16-,17+,18+/m0/s1
InChIKeyHNGXYIVQLQGYNF-QHMILBNKSA-N
XLogP3.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate?
The IUPAC name of [(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate (CID 53248052) is [(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate.
What is the SMILES notation for [(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate?
The canonical SMILES for [(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate is CO[C@@H]1O[C@H]2CCC3=C[C@@H](OC(C)=O)C[C@H](C)[C@@]3(C)[C@H]2[C@@H]1C.
What is the InChIKey of [(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate?
The InChIKey is HNGXYIVQLQGYNF-QHMILBNKSA-N. The full InChI is InChI=1S/C18H28O4/c1-10-8-14(21-12(3)19)9-13-6-7-15-16(18(10,13)4)11(2)17(20-5)22-15/h9-11,14-17H,6-8H2,1-5H3/t10-,11-,14-,15-,16-,17+,18+/m0/s1.
What are the key properties of [(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate?
[(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate has a molecular weight of 308.42 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate is sourced from PubChem (CID 53248052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).