methyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate

C17H26O5 — CID 10710091

IUPACmethyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate
SMILESCC/C=C\C[C@@H]1[C@@H](CC(=O)CC(=O)OC)CCC12OCCO2
InChIInChI=1S/C17H26O5/c1-3-4-5-6-15-13(11-14(18)12-16(19)20-2)7-8-17(15)21-9-10-22-17/h4-5,13,15H,3,6-12H2,1-2H3/b5-4-/t13-,15-/m1/s1
InChIKeyRSXWQHPOQHSMJI-HAAFXLEYSA-N
MW310.39 g/mol
LogP2.63
Rot. Bonds7

About methyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate

methyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate (PubChem CID 10710091) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate
PubChem CID10710091
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namemethyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate
SMILESCC/C=C\C[C@@H]1[C@@H](CC(=O)CC(=O)OC)CCC12OCCO2
InChIInChI=1S/C17H26O5/c1-3-4-5-6-15-13(11-14(18)12-16(19)20-2)7-8-17(15)21-9-10-22-17/h4-5,13,15H,3,6-12H2,1-2H3/b5-4-/t13-,15-/m1/s1
InChIKeyRSXWQHPOQHSMJI-HAAFXLEYSA-N
XLogP2.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate?
The IUPAC name of methyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate (CID 10710091) is methyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate.
What is the SMILES notation for methyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate?
The canonical SMILES for methyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate is CC/C=C\C[C@@H]1[C@@H](CC(=O)CC(=O)OC)CCC12OCCO2.
What is the InChIKey of methyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate?
The InChIKey is RSXWQHPOQHSMJI-HAAFXLEYSA-N. The full InChI is InChI=1S/C17H26O5/c1-3-4-5-6-15-13(11-14(18)12-16(19)20-2)7-8-17(15)21-9-10-22-17/h4-5,13,15H,3,6-12H2,1-2H3/b5-4-/t13-,15-/m1/s1.
What are the key properties of methyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate?
methyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate has a molecular weight of 310.39 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]butanoate is sourced from PubChem (CID 10710091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).