ethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate

C16H26O3 — CID 12012143

IUPACethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@@]2(C)CCCC(C)(C)[C@@]12C
InChIInChI=1S/C16H26O3/c1-6-19-13(18)12-11(17)10-15(4)9-7-8-14(2,3)16(12,15)5/h12H,6-10H2,1-5H3/t12-,15+,16+/m0/s1
InChIKeyXJNNRDIRAAFDSH-APHBMKBZSA-N
MW266.38 g/mol
LogP3.36
Rot. Bonds2

About ethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate

ethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate (PubChem CID 12012143) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate
PubChem CID12012143
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@@]2(C)CCCC(C)(C)[C@@]12C
InChIInChI=1S/C16H26O3/c1-6-19-13(18)12-11(17)10-15(4)9-7-8-14(2,3)16(12,15)5/h12H,6-10H2,1-5H3/t12-,15+,16+/m0/s1
InChIKeyXJNNRDIRAAFDSH-APHBMKBZSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate?
The IUPAC name of ethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate (CID 12012143) is ethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate.
What is the SMILES notation for ethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate?
The canonical SMILES for ethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C[C@@]2(C)CCCC(C)(C)[C@@]12C.
What is the InChIKey of ethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate?
The InChIKey is XJNNRDIRAAFDSH-APHBMKBZSA-N. The full InChI is InChI=1S/C16H26O3/c1-6-19-13(18)12-11(17)10-15(4)9-7-8-14(2,3)16(12,15)5/h12H,6-10H2,1-5H3/t12-,15+,16+/m0/s1.
What are the key properties of ethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate?
ethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3aR,7aR)-3a,7,7,7a-tetramethyl-2-oxo-3,4,5,6-tetrahydro-1H-indene-1-carboxylate is sourced from PubChem (CID 12012143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).