(5aS,9aS)-3,3-dimethyl-2,4,5a,6,7,9a-hexahydrodibenzofuran-1-one

C14H18O2 — CID 11264438

IUPAC(5aS,9aS)-3,3-dimethyl-2,4,5a,6,7,9a-hexahydrodibenzofuran-1-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H]1CCC=C[C@@H]21
InChIInChI=1S/C14H18O2/c1-14(2)7-10(15)13-9-5-3-4-6-11(9)16-12(13)8-14/h3,5,9,11H,4,6-8H2,1-2H3/t9-,11+/m1/s1
InChIKeyRTAGJMRMIFUONV-KOLCDFICSA-N
MW218.30 g/mol
LogP2.99
Rot. Bonds

About (5aS,9aS)-3,3-dimethyl-2,4,5a,6,7,9a-hexahydrodibenzofuran-1-one

(5aS,9aS)-3,3-dimethyl-2,4,5a,6,7,9a-hexahydrodibenzofuran-1-one (PubChem CID 11264438) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (5aS,9aS)-3,3-dimethyl-2,4,5a,6,7,9a-hexahydrodibenzofuran-1-one.

Molecular Properties

Compound Name(5aS,9aS)-3,3-dimethyl-2,4,5a,6,7,9a-hexahydrodibenzofuran-1-one
PubChem CID11264438
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(5aS,9aS)-3,3-dimethyl-2,4,5a,6,7,9a-hexahydrodibenzofuran-1-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H]1CCC=C[C@@H]21
InChIInChI=1S/C14H18O2/c1-14(2)7-10(15)13-9-5-3-4-6-11(9)16-12(13)8-14/h3,5,9,11H,4,6-8H2,1-2H3/t9-,11+/m1/s1
InChIKeyRTAGJMRMIFUONV-KOLCDFICSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5aS,9aS)-3,3-dimethyl-2,4,5a,6,7,9a-hexahydrodibenzofuran-1-one?
The IUPAC name of (5aS,9aS)-3,3-dimethyl-2,4,5a,6,7,9a-hexahydrodibenzofuran-1-one (CID 11264438) is (5aS,9aS)-3,3-dimethyl-2,4,5a,6,7,9a-hexahydrodibenzofuran-1-one.
What is the SMILES notation for (5aS,9aS)-3,3-dimethyl-2,4,5a,6,7,9a-hexahydrodibenzofuran-1-one?
The canonical SMILES for (5aS,9aS)-3,3-dimethyl-2,4,5a,6,7,9a-hexahydrodibenzofuran-1-one is CC1(C)CC(=O)C2=C(C1)O[C@H]1CCC=C[C@@H]21.
What is the InChIKey of (5aS,9aS)-3,3-dimethyl-2,4,5a,6,7,9a-hexahydrodibenzofuran-1-one?
The InChIKey is RTAGJMRMIFUONV-KOLCDFICSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2)7-10(15)13-9-5-3-4-6-11(9)16-12(13)8-14/h3,5,9,11H,4,6-8H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of (5aS,9aS)-3,3-dimethyl-2,4,5a,6,7,9a-hexahydrodibenzofuran-1-one?
(5aS,9aS)-3,3-dimethyl-2,4,5a,6,7,9a-hexahydrodibenzofuran-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aS)-3,3-dimethyl-2,4,5a,6,7,9a-hexahydrodibenzofuran-1-one is sourced from PubChem (CID 11264438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).