[(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate

C15H24O3 — CID 11747128

IUPAC[(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate
SMILESCC(C)(C)O[C@H]1CCC2=C[C@@H](OC=O)CC[C@@]21C
InChIInChI=1S/C15H24O3/c1-14(2,3)18-13-6-5-11-9-12(17-10-16)7-8-15(11,13)4/h9-10,12-13H,5-8H2,1-4H3/t12-,13-,15-/m0/s1
InChIKeyFJEISHIZDCWCEN-YDHLFZDLSA-N
MW252.35 g/mol
LogP3.23
Rot. Bonds3

About [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate

[(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate (PubChem CID 11747128) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate.

Molecular Properties

Compound Name[(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate
PubChem CID11747128
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name[(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate
SMILESCC(C)(C)O[C@H]1CCC2=C[C@@H](OC=O)CC[C@@]21C
InChIInChI=1S/C15H24O3/c1-14(2,3)18-13-6-5-11-9-12(17-10-16)7-8-15(11,13)4/h9-10,12-13H,5-8H2,1-4H3/t12-,13-,15-/m0/s1
InChIKeyFJEISHIZDCWCEN-YDHLFZDLSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate?
The IUPAC name of [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate (CID 11747128) is [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate.
What is the SMILES notation for [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate?
The canonical SMILES for [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate is CC(C)(C)O[C@H]1CCC2=C[C@@H](OC=O)CC[C@@]21C.
What is the InChIKey of [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate?
The InChIKey is FJEISHIZDCWCEN-YDHLFZDLSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2,3)18-13-6-5-11-9-12(17-10-16)7-8-15(11,13)4/h9-10,12-13H,5-8H2,1-4H3/t12-,13-,15-/m0/s1.
What are the key properties of [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate?
[(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate has a molecular weight of 252.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate is sourced from PubChem (CID 11747128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).