[(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate

C19H28O4 — CID 10805656

IUPAC[(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate
SMILESC=C1COC(=O)[C@]12C[C@@]1(C)[C@H](CCC[C@@H]1C)[C@H]2OC(=O)C(C)C
InChIInChI=1S/C19H28O4/c1-11(2)16(20)23-15-14-8-6-7-12(3)18(14,5)10-19(15)13(4)9-22-17(19)21/h11-12,14-15H,4,6-10H2,1-3,5H3/t12-,14+,15+,18+,19+/m0/s1
InChIKeyBTGIWHGQCIOPRR-FHXYLJRPSA-N
MW320.43 g/mol
LogP3.50
Rot. Bonds2

About [(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate

[(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate (PubChem CID 10805656) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate
PubChem CID10805656
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate
SMILESC=C1COC(=O)[C@]12C[C@@]1(C)[C@H](CCC[C@@H]1C)[C@H]2OC(=O)C(C)C
InChIInChI=1S/C19H28O4/c1-11(2)16(20)23-15-14-8-6-7-12(3)18(14,5)10-19(15)13(4)9-22-17(19)21/h11-12,14-15H,4,6-10H2,1-3,5H3/t12-,14+,15+,18+,19+/m0/s1
InChIKeyBTGIWHGQCIOPRR-FHXYLJRPSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate?
The IUPAC name of [(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate (CID 10805656) is [(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate is C=C1COC(=O)[C@]12C[C@@]1(C)[C@H](CCC[C@@H]1C)[C@H]2OC(=O)C(C)C.
What is the InChIKey of [(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate?
The InChIKey is BTGIWHGQCIOPRR-FHXYLJRPSA-N. The full InChI is InChI=1S/C19H28O4/c1-11(2)16(20)23-15-14-8-6-7-12(3)18(14,5)10-19(15)13(4)9-22-17(19)21/h11-12,14-15H,4,6-10H2,1-3,5H3/t12-,14+,15+,18+,19+/m0/s1.
What are the key properties of [(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate?
[(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate has a molecular weight of 320.43 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] 2-methylpropanoate is sourced from PubChem (CID 10805656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).