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

C16H26O3 — CID 24806575

IUPAC[(1S,5S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate
SMILESCC[C@]12CC[C@H](OC=O)C=C1CC[C@@H]2OC(C)(C)C
InChIInChI=1S/C16H26O3/c1-5-16-9-8-13(18-11-17)10-12(16)6-7-14(16)19-15(2,3)4/h10-11,13-14H,5-9H2,1-4H3/t13-,14-,16-/m0/s1
InChIKeyXCCREPOJEROUAP-DZKIICNBSA-N
MW266.38 g/mol
LogP3.62
Rot. Bonds4

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

[(1S,5S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate (PubChem CID 24806575) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is [(1S,5S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate.

Molecular Properties

Compound Name[(1S,5S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate
PubChem CID24806575
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name[(1S,5S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate
SMILESCC[C@]12CC[C@H](OC=O)C=C1CC[C@@H]2OC(C)(C)C
InChIInChI=1S/C16H26O3/c1-5-16-9-8-13(18-11-17)10-12(16)6-7-14(16)19-15(2,3)4/h10-11,13-14H,5-9H2,1-4H3/t13-,14-,16-/m0/s1
InChIKeyXCCREPOJEROUAP-DZKIICNBSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.62
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-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate?
The IUPAC name of [(1S,5S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate (CID 24806575) is [(1S,5S,7aS)-7a-ethyl-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-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate?
The canonical SMILES for [(1S,5S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate is CC[C@]12CC[C@H](OC=O)C=C1CC[C@@H]2OC(C)(C)C.
What is the InChIKey of [(1S,5S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate?
The InChIKey is XCCREPOJEROUAP-DZKIICNBSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-16-9-8-13(18-11-17)10-12(16)6-7-14(16)19-15(2,3)4/h10-11,13-14H,5-9H2,1-4H3/t13-,14-,16-/m0/s1.
What are the key properties of [(1S,5S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate?
[(1S,5S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate has a molecular weight of 266.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,7aS)-7a-ethyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate is sourced from PubChem (CID 24806575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).