7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol

C13H24O4 — CID 154699604

IUPAC7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol
SMILESCCCC(O)OC1CCC2CCC(O)OC2C1
InChIInChI=1S/C13H24O4/c1-2-3-12(14)16-10-6-4-9-5-7-13(15)17-11(9)8-10/h9-15H,2-8H2,1H3
InChIKeyGCOXHNLTYHXVNY-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.79
Rot. Bonds4

About 7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol

7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol (PubChem CID 154699604) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol.

Molecular Properties

Compound Name7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol
PubChem CID154699604
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol
SMILESCCCC(O)OC1CCC2CCC(O)OC2C1
InChIInChI=1S/C13H24O4/c1-2-3-12(14)16-10-6-4-9-5-7-13(15)17-11(9)8-10/h9-15H,2-8H2,1H3
InChIKeyGCOXHNLTYHXVNY-UHFFFAOYSA-N
XLogP1.79
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol?
The IUPAC name of 7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol (CID 154699604) is 7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol.
What is the SMILES notation for 7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol?
The canonical SMILES for 7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol is CCCC(O)OC1CCC2CCC(O)OC2C1.
What is the InChIKey of 7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol?
The InChIKey is GCOXHNLTYHXVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-2-3-12(14)16-10-6-4-9-5-7-13(15)17-11(9)8-10/h9-15H,2-8H2,1H3.
What are the key properties of 7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol?
7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol has a molecular weight of 244.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol is sourced from PubChem (CID 154699604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).