(5aR,9aR)-2-propan-2-yloxy-4,5,5a,6,7,8,9a,9b-octahydro-2H-benzo[g][1]benzofuran-9-one

C15H22O3 — CID 11736814

IUPAC(5aR,9aR)-2-propan-2-yloxy-4,5,5a,6,7,8,9a,9b-octahydro-2H-benzo[g][1]benzofuran-9-one
SMILESCC(C)OC1C=C2CC[C@H]3CCCC(=O)[C@H]3C2O1
InChIInChI=1S/C15H22O3/c1-9(2)17-13-8-11-7-6-10-4-3-5-12(16)14(10)15(11)18-13/h8-10,13-15H,3-7H2,1-2H3/t10-,13?,14+,15?/m1/s1
InChIKeyIWVBJVIEFSJERN-UOXCHTLHSA-N
MW250.34 g/mol
LogP2.84
Rot. Bonds2

About (5aR,9aR)-2-propan-2-yloxy-4,5,5a,6,7,8,9a,9b-octahydro-2H-benzo[g][1]benzofuran-9-one

(5aR,9aR)-2-propan-2-yloxy-4,5,5a,6,7,8,9a,9b-octahydro-2H-benzo[g][1]benzofuran-9-one (PubChem CID 11736814) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (5aR,9aR)-2-propan-2-yloxy-4,5,5a,6,7,8,9a,9b-octahydro-2H-benzo[g][1]benzofuran-9-one.

Molecular Properties

Compound Name(5aR,9aR)-2-propan-2-yloxy-4,5,5a,6,7,8,9a,9b-octahydro-2H-benzo[g][1]benzofuran-9-one
PubChem CID11736814
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(5aR,9aR)-2-propan-2-yloxy-4,5,5a,6,7,8,9a,9b-octahydro-2H-benzo[g][1]benzofuran-9-one
SMILESCC(C)OC1C=C2CC[C@H]3CCCC(=O)[C@H]3C2O1
InChIInChI=1S/C15H22O3/c1-9(2)17-13-8-11-7-6-10-4-3-5-12(16)14(10)15(11)18-13/h8-10,13-15H,3-7H2,1-2H3/t10-,13?,14+,15?/m1/s1
InChIKeyIWVBJVIEFSJERN-UOXCHTLHSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5aR,9aR)-2-propan-2-yloxy-4,5,5a,6,7,8,9a,9b-octahydro-2H-benzo[g][1]benzofuran-9-one?
The IUPAC name of (5aR,9aR)-2-propan-2-yloxy-4,5,5a,6,7,8,9a,9b-octahydro-2H-benzo[g][1]benzofuran-9-one (CID 11736814) is (5aR,9aR)-2-propan-2-yloxy-4,5,5a,6,7,8,9a,9b-octahydro-2H-benzo[g][1]benzofuran-9-one.
What is the SMILES notation for (5aR,9aR)-2-propan-2-yloxy-4,5,5a,6,7,8,9a,9b-octahydro-2H-benzo[g][1]benzofuran-9-one?
The canonical SMILES for (5aR,9aR)-2-propan-2-yloxy-4,5,5a,6,7,8,9a,9b-octahydro-2H-benzo[g][1]benzofuran-9-one is CC(C)OC1C=C2CC[C@H]3CCCC(=O)[C@H]3C2O1.
What is the InChIKey of (5aR,9aR)-2-propan-2-yloxy-4,5,5a,6,7,8,9a,9b-octahydro-2H-benzo[g][1]benzofuran-9-one?
The InChIKey is IWVBJVIEFSJERN-UOXCHTLHSA-N. The full InChI is InChI=1S/C15H22O3/c1-9(2)17-13-8-11-7-6-10-4-3-5-12(16)14(10)15(11)18-13/h8-10,13-15H,3-7H2,1-2H3/t10-,13?,14+,15?/m1/s1.
What are the key properties of (5aR,9aR)-2-propan-2-yloxy-4,5,5a,6,7,8,9a,9b-octahydro-2H-benzo[g][1]benzofuran-9-one?
(5aR,9aR)-2-propan-2-yloxy-4,5,5a,6,7,8,9a,9b-octahydro-2H-benzo[g][1]benzofuran-9-one has a molecular weight of 250.34 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-2-propan-2-yloxy-4,5,5a,6,7,8,9a,9b-octahydro-2H-benzo[g][1]benzofuran-9-one is sourced from PubChem (CID 11736814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).