(1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one

C17H26O3 — CID 163193444

IUPAC(1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESCCO[C@@H]1OC(=O)C2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]21
InChIInChI=1S/C17H26O3/c1-5-19-15-13-11(14(18)20-15)7-8-12-16(2,3)9-6-10-17(12,13)4/h7,12-13,15H,5-6,8-10H2,1-4H3/t12-,13+,15+,17-/m0/s1
InChIKeyMMDFVRSMDVFZBV-SHFYGJNESA-N
MW278.39 g/mol
LogP3.68
Rot. Bonds2

About (1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one

(1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one (PubChem CID 163193444) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name(1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
PubChem CID163193444
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESCCO[C@@H]1OC(=O)C2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]21
InChIInChI=1S/C17H26O3/c1-5-19-15-13-11(14(18)20-15)7-8-12-16(2,3)9-6-10-17(12,13)4/h7,12-13,15H,5-6,8-10H2,1-4H3/t12-,13+,15+,17-/m0/s1
InChIKeyMMDFVRSMDVFZBV-SHFYGJNESA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The IUPAC name of (1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one (CID 163193444) is (1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one.
What is the SMILES notation for (1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The canonical SMILES for (1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one is CCO[C@@H]1OC(=O)C2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]21.
What is the InChIKey of (1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The InChIKey is MMDFVRSMDVFZBV-SHFYGJNESA-N. The full InChI is InChI=1S/C17H26O3/c1-5-19-15-13-11(14(18)20-15)7-8-12-16(2,3)9-6-10-17(12,13)4/h7,12-13,15H,5-6,8-10H2,1-4H3/t12-,13+,15+,17-/m0/s1.
What are the key properties of (1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one?
(1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one has a molecular weight of 278.39 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5aS,9aS,9bR)-1-ethoxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one is sourced from PubChem (CID 163193444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).