(1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one

C20H26O3 — CID 142378194

IUPAC(1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one
SMILESC[C@H]1OCCOCC[C@@]2(C)C(=O)/C(=C/c3ccccc3)CC[C@H]12
InChIInChI=1S/C20H26O3/c1-15-18-9-8-17(14-16-6-4-3-5-7-16)19(21)20(18,2)10-11-22-12-13-23-15/h3-7,14-15,18H,8-13H2,1-2H3/b17-14+/t15-,18-,20-/m1/s1
InChIKeyCJHUZVZAKSAUNZ-DLSVLEOPSA-N
MW314.42 g/mol
LogP3.88
Rot. Bonds1

About (1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one

(1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one (PubChem CID 142378194) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is (1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one.

Molecular Properties

Compound Name(1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one
PubChem CID142378194
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Name(1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one
SMILESC[C@H]1OCCOCC[C@@]2(C)C(=O)/C(=C/c3ccccc3)CC[C@H]12
InChIInChI=1S/C20H26O3/c1-15-18-9-8-17(14-16-6-4-3-5-7-16)19(21)20(18,2)10-11-22-12-13-23-15/h3-7,14-15,18H,8-13H2,1-2H3/b17-14+/t15-,18-,20-/m1/s1
InChIKeyCJHUZVZAKSAUNZ-DLSVLEOPSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one?
The IUPAC name of (1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one (CID 142378194) is (1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one.
What is the SMILES notation for (1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one?
The canonical SMILES for (1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one is C[C@H]1OCCOCC[C@@]2(C)C(=O)/C(=C/c3ccccc3)CC[C@H]12.
What is the InChIKey of (1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one?
The InChIKey is CJHUZVZAKSAUNZ-DLSVLEOPSA-N. The full InChI is InChI=1S/C20H26O3/c1-15-18-9-8-17(14-16-6-4-3-5-7-16)19(21)20(18,2)10-11-22-12-13-23-15/h3-7,14-15,18H,8-13H2,1-2H3/b17-14+/t15-,18-,20-/m1/s1.
What are the key properties of (1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one?
(1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one has a molecular weight of 314.42 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aR,9E,11aS)-9-benzylidene-1,7a-dimethyl-1,3,4,6,7,10,11,11a-octahydrobenzo[f][1,4]dioxonin-8-one is sourced from PubChem (CID 142378194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).