2-[3-[4-(hydroxymethyl)heptan-4-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-propylpentan-1-ol

C23H44O6 — CID 67424952

IUPAC2-[3-[4-(hydroxymethyl)heptan-4-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-propylpentan-1-ol
SMILESCCCC(CO)(CCC)C1(C(CO)(CCC)CCC)OCC2(COCOC2)CO1
InChIInChI=1S/C23H44O6/c1-5-9-21(13-24,10-6-2)23(22(14-25,11-7-3)12-8-4)28-17-20(18-29-23)15-26-19-27-16-20/h24-25H,5-19H2,1-4H3
InChIKeyQKQGPGALIPUAFV-UHFFFAOYSA-N
MW416.60 g/mol
LogP3.88
Rot. Bonds12

About 2-[3-[4-(hydroxymethyl)heptan-4-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-propylpentan-1-ol

2-[3-[4-(hydroxymethyl)heptan-4-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-propylpentan-1-ol (PubChem CID 67424952) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is 2-[3-[4-(hydroxymethyl)heptan-4-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-propylpentan-1-ol.

Molecular Properties

Compound Name2-[3-[4-(hydroxymethyl)heptan-4-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-propylpentan-1-ol
PubChem CID67424952
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Name2-[3-[4-(hydroxymethyl)heptan-4-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-propylpentan-1-ol
SMILESCCCC(CO)(CCC)C1(C(CO)(CCC)CCC)OCC2(COCOC2)CO1
InChIInChI=1S/C23H44O6/c1-5-9-21(13-24,10-6-2)23(22(14-25,11-7-3)12-8-4)28-17-20(18-29-23)15-26-19-27-16-20/h24-25H,5-19H2,1-4H3
InChIKeyQKQGPGALIPUAFV-UHFFFAOYSA-N
XLogP3.88
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(hydroxymethyl)heptan-4-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-propylpentan-1-ol?
The IUPAC name of 2-[3-[4-(hydroxymethyl)heptan-4-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-propylpentan-1-ol (CID 67424952) is 2-[3-[4-(hydroxymethyl)heptan-4-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-propylpentan-1-ol.
What is the SMILES notation for 2-[3-[4-(hydroxymethyl)heptan-4-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-propylpentan-1-ol?
The canonical SMILES for 2-[3-[4-(hydroxymethyl)heptan-4-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-propylpentan-1-ol is CCCC(CO)(CCC)C1(C(CO)(CCC)CCC)OCC2(COCOC2)CO1.
What is the InChIKey of 2-[3-[4-(hydroxymethyl)heptan-4-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-propylpentan-1-ol?
The InChIKey is QKQGPGALIPUAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O6/c1-5-9-21(13-24,10-6-2)23(22(14-25,11-7-3)12-8-4)28-17-20(18-29-23)15-26-19-27-16-20/h24-25H,5-19H2,1-4H3.
What are the key properties of 2-[3-[4-(hydroxymethyl)heptan-4-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-propylpentan-1-ol?
2-[3-[4-(hydroxymethyl)heptan-4-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-propylpentan-1-ol has a molecular weight of 416.60 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(hydroxymethyl)heptan-4-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-propylpentan-1-ol is sourced from PubChem (CID 67424952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).