methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate

C15H24O6 — CID 23239275

IUPACmethyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate
SMILESCOC(=O)CCCCCC(=O)[C@H]1[C@@H](O)CCC12OCCO2
InChIInChI=1S/C15H24O6/c1-19-13(18)6-4-2-3-5-11(16)14-12(17)7-8-15(14)20-9-10-21-15/h12,14,17H,2-10H2,1H3/t12-,14-/m0/s1
InChIKeyZVTKJCYVNDIEEL-JSGCOSHPSA-N
MW300.35 g/mol
LogP1.19
Rot. Bonds7

About methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate

methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate (PubChem CID 23239275) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate
PubChem CID23239275
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Namemethyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate
SMILESCOC(=O)CCCCCC(=O)[C@H]1[C@@H](O)CCC12OCCO2
InChIInChI=1S/C15H24O6/c1-19-13(18)6-4-2-3-5-11(16)14-12(17)7-8-15(14)20-9-10-21-15/h12,14,17H,2-10H2,1H3/t12-,14-/m0/s1
InChIKeyZVTKJCYVNDIEEL-JSGCOSHPSA-N
XLogP1.19
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate with MolForge

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Related Compounds

methyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate
CID 23239270
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 7-oxooctanoate
CID 539108
methyl 14-hydroxytetradecanoate
CID 13245690
cyclohexanol;dimethyl hexanedioate
CID 19805859
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
dimethyl 9-oxooctadecanedioate
CID 544455
methyl 3-(1,4-dioxa-8-thiaspiro[4.5]decan-6-yl)propanoate
CID 71369630
methyl 6-(oxiran-2-yl)hexanoate
CID 71401806

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate?
The IUPAC name of methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate (CID 23239275) is methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate.
What is the SMILES notation for methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate?
The canonical SMILES for methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate is COC(=O)CCCCCC(=O)[C@H]1[C@@H](O)CCC12OCCO2.
What is the InChIKey of methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate?
The InChIKey is ZVTKJCYVNDIEEL-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H24O6/c1-19-13(18)6-4-2-3-5-11(16)14-12(17)7-8-15(14)20-9-10-21-15/h12,14,17H,2-10H2,1H3/t12-,14-/m0/s1.
What are the key properties of methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate?
methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate has a molecular weight of 300.35 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate is sourced from PubChem (CID 23239275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).