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

C24H44O5 — CID 18594627

IUPACmethyl 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCCC(C)(O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C24H44O5/c1-4-5-10-15-23(2,26)16-13-20-14-17-24(28-18-19-29-24)21(20)11-8-6-7-9-12-22(25)27-3/h20-21,26H,4-19H2,1-3H3/t20-,21+,23?/m0/s1
InChIKeyJMAHXEVCPIXMMB-ZOAFEQKISA-N
MW412.61 g/mol
LogP5.38
Rot. Bonds14

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

methyl 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (PubChem CID 18594627) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is methyl 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
PubChem CID18594627
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Namemethyl 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCCC(C)(O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C24H44O5/c1-4-5-10-15-23(2,26)16-13-20-14-17-24(28-18-19-29-24)21(20)11-8-6-7-9-12-22(25)27-3/h20-21,26H,4-19H2,1-3H3/t20-,21+,23?/m0/s1
InChIKeyJMAHXEVCPIXMMB-ZOAFEQKISA-N
XLogP5.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The IUPAC name of methyl 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (CID 18594627) is methyl 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate.
What is the SMILES notation for methyl 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The canonical SMILES for methyl 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is CCCCCC(C)(O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The InChIKey is JMAHXEVCPIXMMB-ZOAFEQKISA-N. The full InChI is InChI=1S/C24H44O5/c1-4-5-10-15-23(2,26)16-13-20-14-17-24(28-18-19-29-24)21(20)11-8-6-7-9-12-22(25)27-3/h20-21,26H,4-19H2,1-3H3/t20-,21+,23?/m0/s1.
What are the key properties of methyl 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
methyl 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate has a molecular weight of 412.61 g/mol, XLogP of 5.38, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(8S,9R)-8-(3-hydroxy-3-methyloctyl)-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is sourced from PubChem (CID 18594627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).