ethyl (1bR)-1a,4-dimethyl-5,6-dioxo-1,1b,2,5a-tetrahydrocyclopropa[a]indene-6a-carboxylate

C15H18O4 — CID 162405015

IUPACethyl (1bR)-1a,4-dimethyl-5,6-dioxo-1,1b,2,5a-tetrahydrocyclopropa[a]indene-6a-carboxylate
SMILESCCOC(=O)C12CC1(C)[C@@H]1CC=C(C)C(=O)C1C2=O
InChIInChI=1S/C15H18O4/c1-4-19-13(18)15-7-14(15,3)9-6-5-8(2)11(16)10(9)12(15)17/h5,9-10H,4,6-7H2,1-3H3/t9-,10?,14?,15?/m1/s1
InChIKeyMTRFFASOZAYNEW-FLCUYNPVSA-N
MW262.30 g/mol
LogP1.68
Rot. Bonds2

About ethyl (1bR)-1a,4-dimethyl-5,6-dioxo-1,1b,2,5a-tetrahydrocyclopropa[a]indene-6a-carboxylate

ethyl (1bR)-1a,4-dimethyl-5,6-dioxo-1,1b,2,5a-tetrahydrocyclopropa[a]indene-6a-carboxylate (PubChem CID 162405015) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is ethyl (1bR)-1a,4-dimethyl-5,6-dioxo-1,1b,2,5a-tetrahydrocyclopropa[a]indene-6a-carboxylate.

Molecular Properties

Compound Nameethyl (1bR)-1a,4-dimethyl-5,6-dioxo-1,1b,2,5a-tetrahydrocyclopropa[a]indene-6a-carboxylate
PubChem CID162405015
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Nameethyl (1bR)-1a,4-dimethyl-5,6-dioxo-1,1b,2,5a-tetrahydrocyclopropa[a]indene-6a-carboxylate
SMILESCCOC(=O)C12CC1(C)[C@@H]1CC=C(C)C(=O)C1C2=O
InChIInChI=1S/C15H18O4/c1-4-19-13(18)15-7-14(15,3)9-6-5-8(2)11(16)10(9)12(15)17/h5,9-10H,4,6-7H2,1-3H3/t9-,10?,14?,15?/m1/s1
InChIKeyMTRFFASOZAYNEW-FLCUYNPVSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1bR)-1a,4-dimethyl-5,6-dioxo-1,1b,2,5a-tetrahydrocyclopropa[a]indene-6a-carboxylate?
The IUPAC name of ethyl (1bR)-1a,4-dimethyl-5,6-dioxo-1,1b,2,5a-tetrahydrocyclopropa[a]indene-6a-carboxylate (CID 162405015) is ethyl (1bR)-1a,4-dimethyl-5,6-dioxo-1,1b,2,5a-tetrahydrocyclopropa[a]indene-6a-carboxylate.
What is the SMILES notation for ethyl (1bR)-1a,4-dimethyl-5,6-dioxo-1,1b,2,5a-tetrahydrocyclopropa[a]indene-6a-carboxylate?
The canonical SMILES for ethyl (1bR)-1a,4-dimethyl-5,6-dioxo-1,1b,2,5a-tetrahydrocyclopropa[a]indene-6a-carboxylate is CCOC(=O)C12CC1(C)[C@@H]1CC=C(C)C(=O)C1C2=O.
What is the InChIKey of ethyl (1bR)-1a,4-dimethyl-5,6-dioxo-1,1b,2,5a-tetrahydrocyclopropa[a]indene-6a-carboxylate?
The InChIKey is MTRFFASOZAYNEW-FLCUYNPVSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-19-13(18)15-7-14(15,3)9-6-5-8(2)11(16)10(9)12(15)17/h5,9-10H,4,6-7H2,1-3H3/t9-,10?,14?,15?/m1/s1.
What are the key properties of ethyl (1bR)-1a,4-dimethyl-5,6-dioxo-1,1b,2,5a-tetrahydrocyclopropa[a]indene-6a-carboxylate?
ethyl (1bR)-1a,4-dimethyl-5,6-dioxo-1,1b,2,5a-tetrahydrocyclopropa[a]indene-6a-carboxylate has a molecular weight of 262.30 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1bR)-1a,4-dimethyl-5,6-dioxo-1,1b,2,5a-tetrahydrocyclopropa[a]indene-6a-carboxylate is sourced from PubChem (CID 162405015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).