ethyl (3aS,7aS)-5,6-dimethoxy-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate

C14H20O5 — CID 101499164

IUPACethyl (3aS,7aS)-5,6-dimethoxy-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate
SMILESCCOC(=O)[C@@]12CC(OC)=C(OC)C[C@@H]1CCC2=O
InChIInChI=1S/C14H20O5/c1-4-19-13(16)14-8-11(18-3)10(17-2)7-9(14)5-6-12(14)15/h9H,4-8H2,1-3H3/t9-,14-/m0/s1
InChIKeyIZKIHIYMAUCDNF-XPTSAGLGSA-N
MW268.31 g/mol
LogP1.81
Rot. Bonds4

About ethyl (3aS,7aS)-5,6-dimethoxy-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate

ethyl (3aS,7aS)-5,6-dimethoxy-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate (PubChem CID 101499164) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl (3aS,7aS)-5,6-dimethoxy-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,7aS)-5,6-dimethoxy-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate
PubChem CID101499164
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nameethyl (3aS,7aS)-5,6-dimethoxy-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate
SMILESCCOC(=O)[C@@]12CC(OC)=C(OC)C[C@@H]1CCC2=O
InChIInChI=1S/C14H20O5/c1-4-19-13(16)14-8-11(18-3)10(17-2)7-9(14)5-6-12(14)15/h9H,4-8H2,1-3H3/t9-,14-/m0/s1
InChIKeyIZKIHIYMAUCDNF-XPTSAGLGSA-N
XLogP1.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3aS,7aS)-5,6-dimethoxy-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate?
The IUPAC name of ethyl (3aS,7aS)-5,6-dimethoxy-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate (CID 101499164) is ethyl (3aS,7aS)-5,6-dimethoxy-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for ethyl (3aS,7aS)-5,6-dimethoxy-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate?
The canonical SMILES for ethyl (3aS,7aS)-5,6-dimethoxy-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate is CCOC(=O)[C@@]12CC(OC)=C(OC)C[C@@H]1CCC2=O.
What is the InChIKey of ethyl (3aS,7aS)-5,6-dimethoxy-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate?
The InChIKey is IZKIHIYMAUCDNF-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H20O5/c1-4-19-13(16)14-8-11(18-3)10(17-2)7-9(14)5-6-12(14)15/h9H,4-8H2,1-3H3/t9-,14-/m0/s1.
What are the key properties of ethyl (3aS,7aS)-5,6-dimethoxy-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate?
ethyl (3aS,7aS)-5,6-dimethoxy-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,7aS)-5,6-dimethoxy-3-oxo-2,4,7,7a-tetrahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 101499164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).