(2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one

C15H20O2 — CID 10421462

IUPAC(2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one
SMILESC=C1C(=O)O[C@H]2[C@@H]1CCC(=C)[C@]21CCC[C@@H]1C
InChIInChI=1S/C15H20O2/c1-9-5-4-8-15(9)10(2)6-7-12-11(3)14(16)17-13(12)15/h9,12-13H,2-8H2,1H3/t9-,12+,13-,15+/m0/s1
InChIKeyNMBBHNAJZLDDOQ-BYDSVVRCSA-N
MW232.32 g/mol
LogP3.24
Rot. Bonds

About (2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one

(2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one (PubChem CID 10421462) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name(2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one
PubChem CID10421462
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one
SMILESC=C1C(=O)O[C@H]2[C@@H]1CCC(=C)[C@]21CCC[C@@H]1C
InChIInChI=1S/C15H20O2/c1-9-5-4-8-15(9)10(2)6-7-12-11(3)14(16)17-13(12)15/h9,12-13H,2-8H2,1H3/t9-,12+,13-,15+/m0/s1
InChIKeyNMBBHNAJZLDDOQ-BYDSVVRCSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one with MolForge

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Related Compounds

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CID 73285
(+)-Alantolactone
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Bohlmann K2631
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Carabron
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5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 3575
5,8a-dimethyl-3-methylidene-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho(2,3-b)furan-2-one
CID 315677
Fukinanolide
CID 325065
Critonilide
CID 325063
alpha-Cyclocostunolide
CID 442191
beta-Cyclocostunolide
CID 442192
Alloalantolactone
CID 474518

Frequently Asked Questions

What is the IUPAC name of (2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one?
The IUPAC name of (2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one (CID 10421462) is (2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one.
What is the SMILES notation for (2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one?
The canonical SMILES for (2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one is C=C1C(=O)O[C@H]2[C@@H]1CCC(=C)[C@]21CCC[C@@H]1C.
What is the InChIKey of (2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one?
The InChIKey is NMBBHNAJZLDDOQ-BYDSVVRCSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-5-4-8-15(9)10(2)6-7-12-11(3)14(16)17-13(12)15/h9,12-13H,2-8H2,1H3/t9-,12+,13-,15+/m0/s1.
What are the key properties of (2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one?
(2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one is sourced from PubChem (CID 10421462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).