ethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate

C18H26O5 — CID 10969322

IUPACethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate
SMILESCCOC(=O)C/C=C1/C[C@@H]2CCC[C@]2(CCC(=O)OCC)C1=O
InChIInChI=1S/C18H26O5/c1-3-22-15(19)8-7-13-12-14-6-5-10-18(14,17(13)21)11-9-16(20)23-4-2/h7,14H,3-6,8-12H2,1-2H3/b13-7-/t14-,18+/m0/s1
InChIKeyGHSDTVWVNJOMOH-VFDSKDPHSA-N
MW322.40 g/mol
LogP2.97
Rot. Bonds7

About ethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate

ethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate (PubChem CID 10969322) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is ethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate
PubChem CID10969322
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nameethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate
SMILESCCOC(=O)C/C=C1/C[C@@H]2CCC[C@]2(CCC(=O)OCC)C1=O
InChIInChI=1S/C18H26O5/c1-3-22-15(19)8-7-13-12-14-6-5-10-18(14,17(13)21)11-9-16(20)23-4-2/h7,14H,3-6,8-12H2,1-2H3/b13-7-/t14-,18+/m0/s1
InChIKeyGHSDTVWVNJOMOH-VFDSKDPHSA-N
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate with MolForge

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Related Compounds

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CID 57247494
tert-butyl 4-cyclohexyl-4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 58602432
3-[1-(3-ethoxy-3-oxopropyl)cyclobutyl]propanoic acid
CID 69312461
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CID 123646626
ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate
CID 105366095
ethyl 3-(1-methylsulfanyl-2-oxocyclohexyl)propanoate
CID 14949769
ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate
CID 11322007
ethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate
CID 5470128
ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate
CID 11806838
ethyl 3-[(1R)-1,2,2-trifluorocyclobutyl]propanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate?
The IUPAC name of ethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate (CID 10969322) is ethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate?
The canonical SMILES for ethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate is CCOC(=O)C/C=C1/C[C@@H]2CCC[C@]2(CCC(=O)OCC)C1=O.
What is the InChIKey of ethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate?
The InChIKey is GHSDTVWVNJOMOH-VFDSKDPHSA-N. The full InChI is InChI=1S/C18H26O5/c1-3-22-15(19)8-7-13-12-14-6-5-10-18(14,17(13)21)11-9-16(20)23-4-2/h7,14H,3-6,8-12H2,1-2H3/b13-7-/t14-,18+/m0/s1.
What are the key properties of ethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate?
ethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate has a molecular weight of 322.40 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aR,5Z,6aS)-5-(3-ethoxy-3-oxopropylidene)-4-oxo-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]propanoate is sourced from PubChem (CID 10969322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).