methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate

C16H22O3 — CID 11601355

IUPACmethyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
SMILESC=CC1=CC(=O)[C@]2(C(=O)OC)[C@@H](C)CC[C@]2(C)[C@H]1C
InChIInChI=1S/C16H22O3/c1-6-12-9-13(17)16(14(18)19-5)10(2)7-8-15(16,4)11(12)3/h6,9-11H,1,7-8H2,2-5H3/t10-,11-,15+,16-/m0/s1
InChIKeyXEJHIPPQYNXLCZ-QMMBQJITSA-N
MW262.35 g/mol
LogP2.91
Rot. Bonds2

About methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate

methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate (PubChem CID 11601355) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
PubChem CID11601355
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
SMILESC=CC1=CC(=O)[C@]2(C(=O)OC)[C@@H](C)CC[C@]2(C)[C@H]1C
InChIInChI=1S/C16H22O3/c1-6-12-9-13(17)16(14(18)19-5)10(2)7-8-15(16,4)11(12)3/h6,9-11H,1,7-8H2,2-5H3/t10-,11-,15+,16-/m0/s1
InChIKeyXEJHIPPQYNXLCZ-QMMBQJITSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.91
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 methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate?
The IUPAC name of methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate (CID 11601355) is methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate.
What is the SMILES notation for methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate?
The canonical SMILES for methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate is C=CC1=CC(=O)[C@]2(C(=O)OC)[C@@H](C)CC[C@]2(C)[C@H]1C.
What is the InChIKey of methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate?
The InChIKey is XEJHIPPQYNXLCZ-QMMBQJITSA-N. The full InChI is InChI=1S/C16H22O3/c1-6-12-9-13(17)16(14(18)19-5)10(2)7-8-15(16,4)11(12)3/h6,9-11H,1,7-8H2,2-5H3/t10-,11-,15+,16-/m0/s1.
What are the key properties of methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate?
methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate is sourced from PubChem (CID 11601355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).