[(3aS,4R,5S,7S,7aR)-4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate

C13H20O2 — CID 3085887

IUPAC[(3aS,4R,5S,7S,7aR)-4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](C)[C@H]2CC=C[C@@H]2[C@H]1C
InChIInChI=1S/C13H20O2/c1-8-7-13(15-10(3)14)9(2)12-6-4-5-11(8)12/h4,6,8-9,11-13H,5,7H2,1-3H3/t8-,9+,11+,12+,13-/m0/s1
InChIKeyCSURFFDFRLCSED-AMGFRPDHSA-N
MW208.30 g/mol
LogP2.79
Rot. Bonds1

About [(3aS,4R,5S,7S,7aR)-4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate

[(3aS,4R,5S,7S,7aR)-4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate (PubChem CID 3085887) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is [(3aS,4R,5S,7S,7aR)-4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,5S,7S,7aR)-4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate
PubChem CID3085887
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name[(3aS,4R,5S,7S,7aR)-4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](C)[C@H]2CC=C[C@@H]2[C@H]1C
InChIInChI=1S/C13H20O2/c1-8-7-13(15-10(3)14)9(2)12-6-4-5-11(8)12/h4,6,8-9,11-13H,5,7H2,1-3H3/t8-,9+,11+,12+,13-/m0/s1
InChIKeyCSURFFDFRLCSED-AMGFRPDHSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.79
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 [(3aS,4R,5S,7S,7aR)-4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate?
The IUPAC name of [(3aS,4R,5S,7S,7aR)-4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate (CID 3085887) is [(3aS,4R,5S,7S,7aR)-4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate.
What is the SMILES notation for [(3aS,4R,5S,7S,7aR)-4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate?
The canonical SMILES for [(3aS,4R,5S,7S,7aR)-4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate is CC(=O)O[C@H]1C[C@H](C)[C@H]2CC=C[C@@H]2[C@H]1C.
What is the InChIKey of [(3aS,4R,5S,7S,7aR)-4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate?
The InChIKey is CSURFFDFRLCSED-AMGFRPDHSA-N. The full InChI is InChI=1S/C13H20O2/c1-8-7-13(15-10(3)14)9(2)12-6-4-5-11(8)12/h4,6,8-9,11-13H,5,7H2,1-3H3/t8-,9+,11+,12+,13-/m0/s1.
What are the key properties of [(3aS,4R,5S,7S,7aR)-4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate?
[(3aS,4R,5S,7S,7aR)-4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate has a molecular weight of 208.30 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,7S,7aR)-4,7-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-inden-5-yl] acetate is sourced from PubChem (CID 3085887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).