trimethyl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate

C15H18O6 — CID 11687934

IUPACtrimethyl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate
SMILESCOC(=O)C1=C[C@]2(C(=O)OC)CCC[C@]2(C(=O)OC)C=C1
InChIInChI=1S/C15H18O6/c1-19-11(16)10-5-8-14(12(17)20-2)6-4-7-15(14,9-10)13(18)21-3/h5,8-9H,4,6-7H2,1-3H3/t14-,15+/m1/s1
InChIKeyLSKBAYMAXLYFGJ-CABCVRRESA-N
MW294.30 g/mol
LogP1.16
Rot. Bonds3

About trimethyl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate

trimethyl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate (PubChem CID 11687934) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is trimethyl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate
PubChem CID11687934
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Nametrimethyl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate
SMILESCOC(=O)C1=C[C@]2(C(=O)OC)CCC[C@]2(C(=O)OC)C=C1
InChIInChI=1S/C15H18O6/c1-19-11(16)10-5-8-14(12(17)20-2)6-4-7-15(14,9-10)13(18)21-3/h5,8-9H,4,6-7H2,1-3H3/t14-,15+/m1/s1
InChIKeyLSKBAYMAXLYFGJ-CABCVRRESA-N
XLogP1.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate?
The IUPAC name of trimethyl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate (CID 11687934) is trimethyl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate.
What is the SMILES notation for trimethyl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate?
The canonical SMILES for trimethyl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate is COC(=O)C1=C[C@]2(C(=O)OC)CCC[C@]2(C(=O)OC)C=C1.
What is the InChIKey of trimethyl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate?
The InChIKey is LSKBAYMAXLYFGJ-CABCVRRESA-N. The full InChI is InChI=1S/C15H18O6/c1-19-11(16)10-5-8-14(12(17)20-2)6-4-7-15(14,9-10)13(18)21-3/h5,8-9H,4,6-7H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of trimethyl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate?
trimethyl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate has a molecular weight of 294.30 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3aR,7aS)-2,3-dihydro-1H-indene-3a,5,7a-tricarboxylate is sourced from PubChem (CID 11687934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).