diethyl (8S,9R)-9-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-oxadispiro[5.1.58.26]pentadecane-12,12-dicarboxylate

C25H38O7 — CID 71466784

IUPACdiethyl (8S,9R)-9-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-oxadispiro[5.1.58.26]pentadecane-12,12-dicarboxylate
SMILESCCOC(=O)/C=C/[C@H]1CCC(C(=O)OCC)(C(=O)OCC)C[C@@]12CCC1(CCCCC1)O2
InChIInChI=1S/C25H38O7/c1-4-29-20(26)11-10-19-12-15-24(21(27)30-5-2,22(28)31-6-3)18-25(19)17-16-23(32-25)13-8-7-9-14-23/h10-11,19H,4-9,12-18H2,1-3H3/b11-10+/t19-,25-/m0/s1
InChIKeyWWNWSKFLYUEUMT-SSFABQSZSA-N
MW450.57 g/mol
LogP4.27
Rot. Bonds7

About diethyl (8S,9R)-9-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-oxadispiro[5.1.58.26]pentadecane-12,12-dicarboxylate

diethyl (8S,9R)-9-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-oxadispiro[5.1.58.26]pentadecane-12,12-dicarboxylate (PubChem CID 71466784) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is diethyl (8S,9R)-9-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-oxadispiro[5.1.58.26]pentadecane-12,12-dicarboxylate.

Molecular Properties

Compound Namediethyl (8S,9R)-9-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-oxadispiro[5.1.58.26]pentadecane-12,12-dicarboxylate
PubChem CID71466784
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Namediethyl (8S,9R)-9-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-oxadispiro[5.1.58.26]pentadecane-12,12-dicarboxylate
SMILESCCOC(=O)/C=C/[C@H]1CCC(C(=O)OCC)(C(=O)OCC)C[C@@]12CCC1(CCCCC1)O2
InChIInChI=1S/C25H38O7/c1-4-29-20(26)11-10-19-12-15-24(21(27)30-5-2,22(28)31-6-3)18-25(19)17-16-23(32-25)13-8-7-9-14-23/h10-11,19H,4-9,12-18H2,1-3H3/b11-10+/t19-,25-/m0/s1
InChIKeyWWNWSKFLYUEUMT-SSFABQSZSA-N
XLogP4.27
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (8S,9R)-9-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-oxadispiro[5.1.58.26]pentadecane-12,12-dicarboxylate?
The IUPAC name of diethyl (8S,9R)-9-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-oxadispiro[5.1.58.26]pentadecane-12,12-dicarboxylate (CID 71466784) is diethyl (8S,9R)-9-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-oxadispiro[5.1.58.26]pentadecane-12,12-dicarboxylate.
What is the SMILES notation for diethyl (8S,9R)-9-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-oxadispiro[5.1.58.26]pentadecane-12,12-dicarboxylate?
The canonical SMILES for diethyl (8S,9R)-9-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-oxadispiro[5.1.58.26]pentadecane-12,12-dicarboxylate is CCOC(=O)/C=C/[C@H]1CCC(C(=O)OCC)(C(=O)OCC)C[C@@]12CCC1(CCCCC1)O2.
What is the InChIKey of diethyl (8S,9R)-9-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-oxadispiro[5.1.58.26]pentadecane-12,12-dicarboxylate?
The InChIKey is WWNWSKFLYUEUMT-SSFABQSZSA-N. The full InChI is InChI=1S/C25H38O7/c1-4-29-20(26)11-10-19-12-15-24(21(27)30-5-2,22(28)31-6-3)18-25(19)17-16-23(32-25)13-8-7-9-14-23/h10-11,19H,4-9,12-18H2,1-3H3/b11-10+/t19-,25-/m0/s1.
What are the key properties of diethyl (8S,9R)-9-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-oxadispiro[5.1.58.26]pentadecane-12,12-dicarboxylate?
diethyl (8S,9R)-9-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-oxadispiro[5.1.58.26]pentadecane-12,12-dicarboxylate has a molecular weight of 450.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (8S,9R)-9-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-oxadispiro[5.1.58.26]pentadecane-12,12-dicarboxylate is sourced from PubChem (CID 71466784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).