[(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] 3-methylbutanoate

C20H30O4 — CID 10711788

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] 3-methylbutanoate
SMILESC=C1COC(=O)[C@]12C[C@@]1(C)[C@H](CCC[C@@H]1C)[C@H]2OC(=O)CC(C)C
InChIInChI=1S/C20H30O4/c1-12(2)9-16(21)24-17-15-8-6-7-13(3)19(15,5)11-20(17)14(4)10-23-18(20)22/h12-13,15,17H,4,6-11H2,1-3,5H3/t13-,15+,17+,19+,20+/m0/s1
InChIKeyAVJVREPBKKJAAO-AKBZOABZSA-N
MW334.46 g/mol
LogP3.89
Rot. Bonds3

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] 3-methylbutanoate

[(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] 3-methylbutanoate (PubChem CID 10711788) has the molecular formula C20H30O4 and a molecular weight of 334.46 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] 3-methylbutanoate.

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] 3-methylbutanoate
PubChem CID10711788
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
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] 3-methylbutanoate
SMILESC=C1COC(=O)[C@]12C[C@@]1(C)[C@H](CCC[C@@H]1C)[C@H]2OC(=O)CC(C)C
InChIInChI=1S/C20H30O4/c1-12(2)9-16(21)24-17-15-8-6-7-13(3)19(15,5)11-20(17)14(4)10-23-18(20)22/h12-13,15,17H,4,6-11H2,1-3,5H3/t13-,15+,17+,19+,20+/m0/s1
InChIKeyAVJVREPBKKJAAO-AKBZOABZSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.89
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] 3-methylbutanoate with MolForge

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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] 3-methylbutanoate?
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] 3-methylbutanoate (CID 10711788) 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] 3-methylbutanoate.
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] 3-methylbutanoate?
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] 3-methylbutanoate is C=C1COC(=O)[C@]12C[C@@]1(C)[C@H](CCC[C@@H]1C)[C@H]2OC(=O)CC(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] 3-methylbutanoate?
The InChIKey is AVJVREPBKKJAAO-AKBZOABZSA-N. The full InChI is InChI=1S/C20H30O4/c1-12(2)9-16(21)24-17-15-8-6-7-13(3)19(15,5)11-20(17)14(4)10-23-18(20)22/h12-13,15,17H,4,6-11H2,1-3,5H3/t13-,15+,17+,19+,20+/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] 3-methylbutanoate?
[(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] 3-methylbutanoate has a molecular weight of 334.46 g/mol, XLogP of 3.89, 3 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] 3-methylbutanoate is sourced from PubChem (CID 10711788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).