(4aR,8aS,9aR)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one

C16H22O3 — CID 98789161

IUPAC(4aR,8aS,9aR)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@@]2(C)C[C@@]3(OC)OC(=O)C(C)=C3C[C@H]12
InChIInChI=1S/C16H22O3/c1-10-6-5-7-15(3)9-16(18-4)13(8-12(10)15)11(2)14(17)19-16/h12H,1,5-9H2,2-4H3/t12-,15+,16-/m1/s1
InChIKeyJYNGEEVMOBHTOS-UHOFOFEASA-N
MW262.35 g/mol
LogP3.36
Rot. Bonds1

About (4aR,8aS,9aR)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one

(4aR,8aS,9aR)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one (PubChem CID 98789161) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (4aR,8aS,9aR)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aR,8aS,9aR)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID98789161
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(4aR,8aS,9aR)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@@]2(C)C[C@@]3(OC)OC(=O)C(C)=C3C[C@H]12
InChIInChI=1S/C16H22O3/c1-10-6-5-7-15(3)9-16(18-4)13(8-12(10)15)11(2)14(17)19-16/h12H,1,5-9H2,2-4H3/t12-,15+,16-/m1/s1
InChIKeyJYNGEEVMOBHTOS-UHOFOFEASA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aR,8aS,9aR)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS,9aR)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (4aR,8aS,9aR)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one (CID 98789161) is (4aR,8aS,9aR)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aR,8aS,9aR)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aR,8aS,9aR)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one is C=C1CCC[C@@]2(C)C[C@@]3(OC)OC(=O)C(C)=C3C[C@H]12.
What is the InChIKey of (4aR,8aS,9aR)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is JYNGEEVMOBHTOS-UHOFOFEASA-N. The full InChI is InChI=1S/C16H22O3/c1-10-6-5-7-15(3)9-16(18-4)13(8-12(10)15)11(2)14(17)19-16/h12H,1,5-9H2,2-4H3/t12-,15+,16-/m1/s1.
What are the key properties of (4aR,8aS,9aR)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one?
(4aR,8aS,9aR)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS,9aR)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 98789161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).