methyl 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate

C23H40O5 — CID 18594628

IUPACmethyl 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCCC(=O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C23H40O5/c1-3-4-7-10-20(24)14-13-19-15-16-23(27-17-18-28-23)21(19)11-8-5-6-9-12-22(25)26-2/h19,21H,3-18H2,1-2H3/t19-,21+/m0/s1
InChIKeyMCLVFFBJKFQXSU-PZJWPPBQSA-N
MW396.57 g/mol
LogP5.20
Rot. Bonds14

About methyl 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate

methyl 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (PubChem CID 18594628) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is methyl 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
PubChem CID18594628
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Namemethyl 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCCC(=O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C23H40O5/c1-3-4-7-10-20(24)14-13-19-15-16-23(27-17-18-28-23)21(19)11-8-5-6-9-12-22(25)26-2/h19,21H,3-18H2,1-2H3/t19-,21+/m0/s1
InChIKeyMCLVFFBJKFQXSU-PZJWPPBQSA-N
XLogP5.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The IUPAC name of methyl 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (CID 18594628) is methyl 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate.
What is the SMILES notation for methyl 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The canonical SMILES for methyl 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is CCCCCC(=O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The InChIKey is MCLVFFBJKFQXSU-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H40O5/c1-3-4-7-10-20(24)14-13-19-15-16-23(27-17-18-28-23)21(19)11-8-5-6-9-12-22(25)26-2/h19,21H,3-18H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of methyl 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
methyl 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate has a molecular weight of 396.57 g/mol, XLogP of 5.20, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(8S,9R)-8-(3-oxooctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is sourced from PubChem (CID 18594628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).