17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane

C23H43IO6 — CID 4866661

IUPAC17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane
SMILESCC1(CI)CCOOC2(CCCCCCCCCCC2)OOCCCCCCOO1
InChIInChI=1S/C23H43IO6/c1-22(21-24)17-20-27-30-23(29-26-19-14-10-9-13-18-25-28-22)15-11-7-5-3-2-4-6-8-12-16-23/h2-21H2,1H3
InChIKeyDLHSXCQSKIZIPV-UHFFFAOYSA-N
MW542.50 g/mol
LogP6.99
Rot. Bonds1

About 17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane

17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane (PubChem CID 4866661) has the molecular formula C23H43IO6 and a molecular weight of 542.50 g/mol. Its IUPAC name is 17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane.

Molecular Properties

Compound Name17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane
PubChem CID4866661
Molecular FormulaC23H43IO6
Molecular Weight542.50 g/mol
Exact Mass542.21
IUPAC Name17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane
SMILESCC1(CI)CCOOC2(CCCCCCCCCCC2)OOCCCCCCOO1
InChIInChI=1S/C23H43IO6/c1-22(21-24)17-20-27-30-23(29-26-19-14-10-9-13-18-25-28-22)15-11-7-5-3-2-4-6-8-12-16-23/h2-21H2,1H3
InChIKeyDLHSXCQSKIZIPV-UHFFFAOYSA-N
XLogP6.99
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

11-(iodomethyl)-11,14,14-trimethyl-7,8,12,13,17-pentaoxaspiro[5.11]heptadecane
CID 101229506
3-methylsulfonyl-7,8,20,21-tetraoxa-3-azaspiro[5.15]henicosane
CID 143649771
3-methyl-3-(3-methyl-1,2,4-trioxaspiro[4.5]decan-3-yl)-1,2,4-trioxaspiro[4.5]decane
CID 10925067
19-methyl-19-[2-(19-methyl-8,9,17,18,20,21-hexaoxa-19-siladispiro[6.2.610.57]henicosan-19-yl)ethyl]-8,9,17,18,20,21-hexaoxa-19-siladispiro[6.2.610.57]henicosane
CID 122391663
17-methyl-17-[2-(17-methyl-7,8,15,16,18,19-hexaoxa-17-siladispiro[5.2.59.56]nonadecan-17-yl)ethyl]-7,8,15,16,18,19-hexaoxa-17-siladispiro[5.2.59.56]nonadecane
CID 122391662
1,2,6,7-tetraoxaspiro[7.11]nonadecane;6-(1,2,6,7-tetraoxaspiro[7.11]nonadecan-4-yl)hexan-1-ol
CID 157102186
7,8,10,11-tetraoxatrispiro[5.2.2.512.39.36]tricosane
CID 24939149
29,29-dimethyl-13,14,27,28,30,31-hexaoxa-29-germadispiro[11.2.1115.512]hentriacontane
CID 101467838
(2R)-2-methyloxane-2-thiol
CID 177047771
azane;3,3-dimethyldioxane
CID 174358085
3-methyl-3-(3,5,5-trimethyl-1,2,4-trioxolan-3-yl)-1,2,4-trioxaspiro[4.5]decane
CID 85281037
1,4-dioxaspiro[4.5]decane;ethane
CID 143191896

Frequently Asked Questions

What is the IUPAC name of 17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane?
The IUPAC name of 17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane (CID 4866661) is 17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane.
What is the SMILES notation for 17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane?
The canonical SMILES for 17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane is CC1(CI)CCOOC2(CCCCCCCCCCC2)OOCCCCCCOO1.
What is the InChIKey of 17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane?
The InChIKey is DLHSXCQSKIZIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43IO6/c1-22(21-24)17-20-27-30-23(29-26-19-14-10-9-13-18-25-28-22)15-11-7-5-3-2-4-6-8-12-16-23/h2-21H2,1H3.
What are the key properties of 17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane?
17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane has a molecular weight of 542.50 g/mol, XLogP of 6.99, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(iodomethyl)-17-methyl-13,14,18,19,26,27-hexaoxaspiro[11.15]heptacosane is sourced from PubChem (CID 4866661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).