(5aS,6Z,11aS)-3,3-dimethyl-2,4,5a,8,9,10,11,11a-octahydrocycloocta[b][1]benzofuran-1-one

C16H22O2 — CID 11736726

IUPAC(5aS,6Z,11aS)-3,3-dimethyl-2,4,5a,8,9,10,11,11a-octahydrocycloocta[b][1]benzofuran-1-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H]1/C=C\CCCC[C@@H]21
InChIInChI=1S/C16H22O2/c1-16(2)9-12(17)15-11-7-5-3-4-6-8-13(11)18-14(15)10-16/h6,8,11,13H,3-5,7,9-10H2,1-2H3/b8-6-/t11-,13+/m1/s1
InChIKeyKYGZNFPPRUSJNW-RXVTVFCNSA-N
MW246.35 g/mol
LogP3.77
Rot. Bonds

About (5aS,6Z,11aS)-3,3-dimethyl-2,4,5a,8,9,10,11,11a-octahydrocycloocta[b][1]benzofuran-1-one

(5aS,6Z,11aS)-3,3-dimethyl-2,4,5a,8,9,10,11,11a-octahydrocycloocta[b][1]benzofuran-1-one (PubChem CID 11736726) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (5aS,6Z,11aS)-3,3-dimethyl-2,4,5a,8,9,10,11,11a-octahydrocycloocta[b][1]benzofuran-1-one.

Molecular Properties

Compound Name(5aS,6Z,11aS)-3,3-dimethyl-2,4,5a,8,9,10,11,11a-octahydrocycloocta[b][1]benzofuran-1-one
PubChem CID11736726
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(5aS,6Z,11aS)-3,3-dimethyl-2,4,5a,8,9,10,11,11a-octahydrocycloocta[b][1]benzofuran-1-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H]1/C=C\CCCC[C@@H]21
InChIInChI=1S/C16H22O2/c1-16(2)9-12(17)15-11-7-5-3-4-6-8-13(11)18-14(15)10-16/h6,8,11,13H,3-5,7,9-10H2,1-2H3/b8-6-/t11-,13+/m1/s1
InChIKeyKYGZNFPPRUSJNW-RXVTVFCNSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.77
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,6Z,11aS)-3,3-dimethyl-2,4,5a,8,9,10,11,11a-octahydrocycloocta[b][1]benzofuran-1-one?
The IUPAC name of (5aS,6Z,11aS)-3,3-dimethyl-2,4,5a,8,9,10,11,11a-octahydrocycloocta[b][1]benzofuran-1-one (CID 11736726) is (5aS,6Z,11aS)-3,3-dimethyl-2,4,5a,8,9,10,11,11a-octahydrocycloocta[b][1]benzofuran-1-one.
What is the SMILES notation for (5aS,6Z,11aS)-3,3-dimethyl-2,4,5a,8,9,10,11,11a-octahydrocycloocta[b][1]benzofuran-1-one?
The canonical SMILES for (5aS,6Z,11aS)-3,3-dimethyl-2,4,5a,8,9,10,11,11a-octahydrocycloocta[b][1]benzofuran-1-one is CC1(C)CC(=O)C2=C(C1)O[C@H]1/C=C\CCCC[C@@H]21.
What is the InChIKey of (5aS,6Z,11aS)-3,3-dimethyl-2,4,5a,8,9,10,11,11a-octahydrocycloocta[b][1]benzofuran-1-one?
The InChIKey is KYGZNFPPRUSJNW-RXVTVFCNSA-N. The full InChI is InChI=1S/C16H22O2/c1-16(2)9-12(17)15-11-7-5-3-4-6-8-13(11)18-14(15)10-16/h6,8,11,13H,3-5,7,9-10H2,1-2H3/b8-6-/t11-,13+/m1/s1.
What are the key properties of (5aS,6Z,11aS)-3,3-dimethyl-2,4,5a,8,9,10,11,11a-octahydrocycloocta[b][1]benzofuran-1-one?
(5aS,6Z,11aS)-3,3-dimethyl-2,4,5a,8,9,10,11,11a-octahydrocycloocta[b][1]benzofuran-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6Z,11aS)-3,3-dimethyl-2,4,5a,8,9,10,11,11a-octahydrocycloocta[b][1]benzofuran-1-one is sourced from PubChem (CID 11736726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).