1,2,6,7-tetraoxaspiro[7.11]nonadecane;6-(1,2,6,7-tetraoxaspiro[7.11]nonadecan-4-yl)hexan-1-ol

C36H68O9 — CID 157102186

IUPAC1,2,6,7-tetraoxaspiro[7.11]nonadecane;6-(1,2,6,7-tetraoxaspiro[7.11]nonadecan-4-yl)hexan-1-ol
SMILESC1CCCCCC2(CCCCC1)OOCCCOO2.OCCCCCCC1COOC2(CCCCCCCCCCC2)OOC1
InChIInChI=1S/C21H40O5.C15H28O4/c22-17-13-9-6-10-14-20-18-23-25-21(26-24-19-20)15-11-7-4-2-1-3-5-8-12-16-21;1-2-4-6-8-11-15(12-9-7-5-3-1)18-16-13-10-14-17-19-15/h20,22H,1-19H2;1-14H2
InChIKeyAFWUUZIYFUCMGC-UHFFFAOYSA-N
MW644.93 g/mol
LogP9.74
Rot. Bonds6

About 1,2,6,7-tetraoxaspiro[7.11]nonadecane;6-(1,2,6,7-tetraoxaspiro[7.11]nonadecan-4-yl)hexan-1-ol

1,2,6,7-tetraoxaspiro[7.11]nonadecane;6-(1,2,6,7-tetraoxaspiro[7.11]nonadecan-4-yl)hexan-1-ol (PubChem CID 157102186) has the molecular formula C36H68O9 and a molecular weight of 644.93 g/mol. Its IUPAC name is 1,2,6,7-tetraoxaspiro[7.11]nonadecane;6-(1,2,6,7-tetraoxaspiro[7.11]nonadecan-4-yl)hexan-1-ol.

Molecular Properties

Compound Name1,2,6,7-tetraoxaspiro[7.11]nonadecane;6-(1,2,6,7-tetraoxaspiro[7.11]nonadecan-4-yl)hexan-1-ol
PubChem CID157102186
Molecular FormulaC36H68O9
Molecular Weight644.93 g/mol
Exact Mass644.49
IUPAC Name1,2,6,7-tetraoxaspiro[7.11]nonadecane;6-(1,2,6,7-tetraoxaspiro[7.11]nonadecan-4-yl)hexan-1-ol
SMILESC1CCCCCC2(CCCCC1)OOCCCOO2.OCCCCCCC1COOC2(CCCCCCCCCCC2)OOC1
InChIInChI=1S/C21H40O5.C15H28O4/c22-17-13-9-6-10-14-20-18-23-25-21(26-24-19-20)15-11-7-4-2-1-3-5-8-12-16-21;1-2-4-6-8-11-15(12-9-7-5-3-1)18-16-13-10-14-17-19-15/h20,22H,1-19H2;1-14H2
InChIKeyAFWUUZIYFUCMGC-UHFFFAOYSA-N
XLogP9.74
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.93
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,6,7-tetraoxaspiro[7.11]nonadecane;6-(1,2,6,7-tetraoxaspiro[7.11]nonadecan-4-yl)hexan-1-ol?
The IUPAC name of 1,2,6,7-tetraoxaspiro[7.11]nonadecane;6-(1,2,6,7-tetraoxaspiro[7.11]nonadecan-4-yl)hexan-1-ol (CID 157102186) is 1,2,6,7-tetraoxaspiro[7.11]nonadecane;6-(1,2,6,7-tetraoxaspiro[7.11]nonadecan-4-yl)hexan-1-ol.
What is the SMILES notation for 1,2,6,7-tetraoxaspiro[7.11]nonadecane;6-(1,2,6,7-tetraoxaspiro[7.11]nonadecan-4-yl)hexan-1-ol?
The canonical SMILES for 1,2,6,7-tetraoxaspiro[7.11]nonadecane;6-(1,2,6,7-tetraoxaspiro[7.11]nonadecan-4-yl)hexan-1-ol is C1CCCCCC2(CCCCC1)OOCCCOO2.OCCCCCCC1COOC2(CCCCCCCCCCC2)OOC1.
What is the InChIKey of 1,2,6,7-tetraoxaspiro[7.11]nonadecane;6-(1,2,6,7-tetraoxaspiro[7.11]nonadecan-4-yl)hexan-1-ol?
The InChIKey is AFWUUZIYFUCMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5.C15H28O4/c22-17-13-9-6-10-14-20-18-23-25-21(26-24-19-20)15-11-7-4-2-1-3-5-8-12-16-21;1-2-4-6-8-11-15(12-9-7-5-3-1)18-16-13-10-14-17-19-15/h20,22H,1-19H2;1-14H2.
What are the key properties of 1,2,6,7-tetraoxaspiro[7.11]nonadecane;6-(1,2,6,7-tetraoxaspiro[7.11]nonadecan-4-yl)hexan-1-ol?
1,2,6,7-tetraoxaspiro[7.11]nonadecane;6-(1,2,6,7-tetraoxaspiro[7.11]nonadecan-4-yl)hexan-1-ol has a molecular weight of 644.93 g/mol, XLogP of 9.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6,7-tetraoxaspiro[7.11]nonadecane;6-(1,2,6,7-tetraoxaspiro[7.11]nonadecan-4-yl)hexan-1-ol is sourced from PubChem (CID 157102186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).