1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone

C19H32O3 — CID 132553392

IUPAC1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone
SMILESCCO[C@H]1C[C@@]23[C@H](CC[C@@H](C)[C@]2(C)CC[C@@H](C)[C@H]3C(C)=O)O1
InChIInChI=1S/C19H32O3/c1-6-21-16-11-19-15(22-16)8-7-13(3)18(19,5)10-9-12(2)17(19)14(4)20/h12-13,15-17H,6-11H2,1-5H3/t12-,13-,15+,16-,17+,18+,19+/m1/s1
InChIKeyVEHIRFDDXRMCIB-MUAQZKLTSA-N
MW308.46 g/mol
LogP4.20
Rot. Bonds3

About 1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone

1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone (PubChem CID 132553392) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone
PubChem CID132553392
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone
SMILESCCO[C@H]1C[C@@]23[C@H](CC[C@@H](C)[C@]2(C)CC[C@@H](C)[C@H]3C(C)=O)O1
InChIInChI=1S/C19H32O3/c1-6-21-16-11-19-15(22-16)8-7-13(3)18(19,5)10-9-12(2)17(19)14(4)20/h12-13,15-17H,6-11H2,1-5H3/t12-,13-,15+,16-,17+,18+,19+/m1/s1
InChIKeyVEHIRFDDXRMCIB-MUAQZKLTSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone?
The IUPAC name of 1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone (CID 132553392) is 1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone.
What is the SMILES notation for 1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone?
The canonical SMILES for 1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone is CCO[C@H]1C[C@@]23[C@H](CC[C@@H](C)[C@]2(C)CC[C@@H](C)[C@H]3C(C)=O)O1.
What is the InChIKey of 1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone?
The InChIKey is VEHIRFDDXRMCIB-MUAQZKLTSA-N. The full InChI is InChI=1S/C19H32O3/c1-6-21-16-11-19-15(22-16)8-7-13(3)18(19,5)10-9-12(2)17(19)14(4)20/h12-13,15-17H,6-11H2,1-5H3/t12-,13-,15+,16-,17+,18+,19+/m1/s1.
What are the key properties of 1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone?
1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone has a molecular weight of 308.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone is sourced from PubChem (CID 132553392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).