(9a-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl) acetate

C17H24O5 — CID 628032

IUPAC(9a-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl) acetate
SMILESC=C1CCC(OC(C)=O)C2(C)CCC3C(C)C(=O)OC3C12O
InChIInChI=1S/C17H24O5/c1-9-5-6-13(21-11(3)18)16(4)8-7-12-10(2)15(19)22-14(12)17(9,16)20/h10,12-14,20H,1,5-8H2,2-4H3
InChIKeyCYTCTRAEJYIZRX-UHFFFAOYSA-N
MW308.37 g/mol
LogP1.98
Rot. Bonds1

About (9a-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl) acetate

(9a-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl) acetate (PubChem CID 628032) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (9a-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl) acetate.

Molecular Properties

Compound Name(9a-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl) acetate
PubChem CID628032
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(9a-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl) acetate
SMILESC=C1CCC(OC(C)=O)C2(C)CCC3C(C)C(=O)OC3C12O
InChIInChI=1S/C17H24O5/c1-9-5-6-13(21-11(3)18)16(4)8-7-12-10(2)15(19)22-14(12)17(9,16)20/h10,12-14,20H,1,5-8H2,2-4H3
InChIKeyCYTCTRAEJYIZRX-UHFFFAOYSA-N
XLogP1.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9a-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl) acetate?
The IUPAC name of (9a-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl) acetate (CID 628032) is (9a-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl) acetate.
What is the SMILES notation for (9a-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl) acetate?
The canonical SMILES for (9a-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl) acetate is C=C1CCC(OC(C)=O)C2(C)CCC3C(C)C(=O)OC3C12O.
What is the InChIKey of (9a-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl) acetate?
The InChIKey is CYTCTRAEJYIZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-9-5-6-13(21-11(3)18)16(4)8-7-12-10(2)15(19)22-14(12)17(9,16)20/h10,12-14,20H,1,5-8H2,2-4H3.
What are the key properties of (9a-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl) acetate?
(9a-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl) acetate has a molecular weight of 308.37 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9a-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl) acetate is sourced from PubChem (CID 628032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).