ethyl (1bS,5aR)-1a,4-dimethyl-5,6-dioxo-5a-(3-oxopropyl)-1b,2-dihydro-1H-cyclopropa[a]indene-6a-carboxylate

C18H22O5 — CID 162405016

IUPACethyl (1bS,5aR)-1a,4-dimethyl-5,6-dioxo-5a-(3-oxopropyl)-1b,2-dihydro-1H-cyclopropa[a]indene-6a-carboxylate
SMILESCCOC(=O)C12CC1(C)[C@@H]1CC=C(C)C(=O)[C@]1(CCC=O)C2=O
InChIInChI=1S/C18H22O5/c1-4-23-15(22)18-10-16(18,3)12-7-6-11(2)13(20)17(12,14(18)21)8-5-9-19/h6,9,12H,4-5,7-8,10H2,1-3H3/t12-,16?,17+,18?/m0/s1
InChIKeyTYHSFCUEUOFLMW-TYBBKDKBSA-N
MW318.37 g/mol
LogP2.03
Rot. Bonds5

About ethyl (1bS,5aR)-1a,4-dimethyl-5,6-dioxo-5a-(3-oxopropyl)-1b,2-dihydro-1H-cyclopropa[a]indene-6a-carboxylate

ethyl (1bS,5aR)-1a,4-dimethyl-5,6-dioxo-5a-(3-oxopropyl)-1b,2-dihydro-1H-cyclopropa[a]indene-6a-carboxylate (PubChem CID 162405016) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl (1bS,5aR)-1a,4-dimethyl-5,6-dioxo-5a-(3-oxopropyl)-1b,2-dihydro-1H-cyclopropa[a]indene-6a-carboxylate.

Molecular Properties

Compound Nameethyl (1bS,5aR)-1a,4-dimethyl-5,6-dioxo-5a-(3-oxopropyl)-1b,2-dihydro-1H-cyclopropa[a]indene-6a-carboxylate
PubChem CID162405016
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Nameethyl (1bS,5aR)-1a,4-dimethyl-5,6-dioxo-5a-(3-oxopropyl)-1b,2-dihydro-1H-cyclopropa[a]indene-6a-carboxylate
SMILESCCOC(=O)C12CC1(C)[C@@H]1CC=C(C)C(=O)[C@]1(CCC=O)C2=O
InChIInChI=1S/C18H22O5/c1-4-23-15(22)18-10-16(18,3)12-7-6-11(2)13(20)17(12,14(18)21)8-5-9-19/h6,9,12H,4-5,7-8,10H2,1-3H3/t12-,16?,17+,18?/m0/s1
InChIKeyTYHSFCUEUOFLMW-TYBBKDKBSA-N
XLogP2.03
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1bS,5aR)-1a,4-dimethyl-5,6-dioxo-5a-(3-oxopropyl)-1b,2-dihydro-1H-cyclopropa[a]indene-6a-carboxylate?
The IUPAC name of ethyl (1bS,5aR)-1a,4-dimethyl-5,6-dioxo-5a-(3-oxopropyl)-1b,2-dihydro-1H-cyclopropa[a]indene-6a-carboxylate (CID 162405016) is ethyl (1bS,5aR)-1a,4-dimethyl-5,6-dioxo-5a-(3-oxopropyl)-1b,2-dihydro-1H-cyclopropa[a]indene-6a-carboxylate.
What is the SMILES notation for ethyl (1bS,5aR)-1a,4-dimethyl-5,6-dioxo-5a-(3-oxopropyl)-1b,2-dihydro-1H-cyclopropa[a]indene-6a-carboxylate?
The canonical SMILES for ethyl (1bS,5aR)-1a,4-dimethyl-5,6-dioxo-5a-(3-oxopropyl)-1b,2-dihydro-1H-cyclopropa[a]indene-6a-carboxylate is CCOC(=O)C12CC1(C)[C@@H]1CC=C(C)C(=O)[C@]1(CCC=O)C2=O.
What is the InChIKey of ethyl (1bS,5aR)-1a,4-dimethyl-5,6-dioxo-5a-(3-oxopropyl)-1b,2-dihydro-1H-cyclopropa[a]indene-6a-carboxylate?
The InChIKey is TYHSFCUEUOFLMW-TYBBKDKBSA-N. The full InChI is InChI=1S/C18H22O5/c1-4-23-15(22)18-10-16(18,3)12-7-6-11(2)13(20)17(12,14(18)21)8-5-9-19/h6,9,12H,4-5,7-8,10H2,1-3H3/t12-,16?,17+,18?/m0/s1.
What are the key properties of ethyl (1bS,5aR)-1a,4-dimethyl-5,6-dioxo-5a-(3-oxopropyl)-1b,2-dihydro-1H-cyclopropa[a]indene-6a-carboxylate?
ethyl (1bS,5aR)-1a,4-dimethyl-5,6-dioxo-5a-(3-oxopropyl)-1b,2-dihydro-1H-cyclopropa[a]indene-6a-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1bS,5aR)-1a,4-dimethyl-5,6-dioxo-5a-(3-oxopropyl)-1b,2-dihydro-1H-cyclopropa[a]indene-6a-carboxylate is sourced from PubChem (CID 162405016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).