ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate

C16H24O3 — CID 166635279

IUPACethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate
SMILESCCOC(=O)C1=C(C)[C@]2(C)CC[C@@H](C)[C@]2(C)CC1=O
InChIInChI=1S/C16H24O3/c1-6-19-14(18)13-11(3)15(4)8-7-10(2)16(15,5)9-12(13)17/h10H,6-9H2,1-5H3/t10-,15+,16+/m1/s1
InChIKeyJIASJLXJEDHFNW-VFVAKGGASA-N
MW264.36 g/mol
LogP3.28
Rot. Bonds2

About ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate

ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate (PubChem CID 166635279) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate
PubChem CID166635279
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Nameethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate
SMILESCCOC(=O)C1=C(C)[C@]2(C)CC[C@@H](C)[C@]2(C)CC1=O
InChIInChI=1S/C16H24O3/c1-6-19-14(18)13-11(3)15(4)8-7-10(2)16(15,5)9-12(13)17/h10H,6-9H2,1-5H3/t10-,15+,16+/m1/s1
InChIKeyJIASJLXJEDHFNW-VFVAKGGASA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate with MolForge

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Related Compounds

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Clavirolide E
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Chondrosterin F
CID 139586293
[(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate
CID 164615288
(6S,6aS,9aR,9bR)-3,6,9a-trimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione
CID 12310890

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate?
The IUPAC name of ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate (CID 166635279) is ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate.
What is the SMILES notation for ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate?
The canonical SMILES for ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate is CCOC(=O)C1=C(C)[C@]2(C)CC[C@@H](C)[C@]2(C)CC1=O.
What is the InChIKey of ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate?
The InChIKey is JIASJLXJEDHFNW-VFVAKGGASA-N. The full InChI is InChI=1S/C16H24O3/c1-6-19-14(18)13-11(3)15(4)8-7-10(2)16(15,5)9-12(13)17/h10H,6-9H2,1-5H3/t10-,15+,16+/m1/s1.
What are the key properties of ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate?
ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate has a molecular weight of 264.36 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate is sourced from PubChem (CID 166635279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).