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

C15H22O2 — CID 10243133

IUPAC(2'S,3R,3aR,7R,7aS)-2',3-dimethyl-6-methylidenespiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-7,1'-cyclopentane]-2-one
SMILESC=C1CC[C@@H]2[C@@H](C)C(=O)O[C@@H]2[C@@]12CCC[C@@H]2C
InChIInChI=1S/C15H22O2/c1-9-5-4-8-15(9)10(2)6-7-12-11(3)14(16)17-13(12)15/h9,11-13H,2,4-8H2,1,3H3/t9-,11+,12+,13-,15+/m0/s1
InChIKeyFWJPCLZINCBAEK-UHNMOKONSA-N
MW234.34 g/mol
LogP3.32
Rot. Bonds

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

(2'S,3R,3aR,7R,7aS)-2',3-dimethyl-6-methylidenespiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-7,1'-cyclopentane]-2-one (PubChem CID 10243133) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2'S,3R,3aR,7R,7aS)-2',3-dimethyl-6-methylidenespiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-7,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name(2'S,3R,3aR,7R,7aS)-2',3-dimethyl-6-methylidenespiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-7,1'-cyclopentane]-2-one
PubChem CID10243133
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2'S,3R,3aR,7R,7aS)-2',3-dimethyl-6-methylidenespiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-7,1'-cyclopentane]-2-one
SMILESC=C1CC[C@@H]2[C@@H](C)C(=O)O[C@@H]2[C@@]12CCC[C@@H]2C
InChIInChI=1S/C15H22O2/c1-9-5-4-8-15(9)10(2)6-7-12-11(3)14(16)17-13(12)15/h9,11-13H,2,4-8H2,1,3H3/t9-,11+,12+,13-,15+/m0/s1
InChIKeyFWJPCLZINCBAEK-UHNMOKONSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

Saussurea lactone
CID 556963
Fukinanolide
CID 325065
Antrocin
CID 53474706
(+)-Bakkenolide A
CID 442173
Dihydroalantolactone
CID 10633476
Callitrin
CID 14038380
3,5,8a-Trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 13769915
(3R,3aR,9S,9aR,9bS)-3,9,9a-trimethyl-3,3a,4,5,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 636527
(3R,3aR,9S,9aS,9bS)-3,9,9a-trimethyl-3,3a,4,5,7,8,9,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 10331606
(2'S,3aR,7R,7aS)-2'-methyl-3,6-dimethylidenespiro[3a,4,5,7a-tetrahydro-1-benzofuran-7,1'-cyclopentane]-2-one
CID 10421462
(3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2,6-dione
CID 10562519
(2S,3aR,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 10868243

Frequently Asked Questions

What is the IUPAC name of (2'S,3R,3aR,7R,7aS)-2',3-dimethyl-6-methylidenespiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-7,1'-cyclopentane]-2-one?
The IUPAC name of (2'S,3R,3aR,7R,7aS)-2',3-dimethyl-6-methylidenespiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-7,1'-cyclopentane]-2-one (CID 10243133) is (2'S,3R,3aR,7R,7aS)-2',3-dimethyl-6-methylidenespiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-7,1'-cyclopentane]-2-one.
What is the SMILES notation for (2'S,3R,3aR,7R,7aS)-2',3-dimethyl-6-methylidenespiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-7,1'-cyclopentane]-2-one?
The canonical SMILES for (2'S,3R,3aR,7R,7aS)-2',3-dimethyl-6-methylidenespiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-7,1'-cyclopentane]-2-one is C=C1CC[C@@H]2[C@@H](C)C(=O)O[C@@H]2[C@@]12CCC[C@@H]2C.
What is the InChIKey of (2'S,3R,3aR,7R,7aS)-2',3-dimethyl-6-methylidenespiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-7,1'-cyclopentane]-2-one?
The InChIKey is FWJPCLZINCBAEK-UHNMOKONSA-N. The full InChI is InChI=1S/C15H22O2/c1-9-5-4-8-15(9)10(2)6-7-12-11(3)14(16)17-13(12)15/h9,11-13H,2,4-8H2,1,3H3/t9-,11+,12+,13-,15+/m0/s1.
What are the key properties of (2'S,3R,3aR,7R,7aS)-2',3-dimethyl-6-methylidenespiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-7,1'-cyclopentane]-2-one?
(2'S,3R,3aR,7R,7aS)-2',3-dimethyl-6-methylidenespiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-7,1'-cyclopentane]-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R,3aR,7R,7aS)-2',3-dimethyl-6-methylidenespiro[3a,4,5,7a-tetrahydro-3H-1-benzofuran-7,1'-cyclopentane]-2-one is sourced from PubChem (CID 10243133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).