2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

C6H15O9P3 — CID 141080121

IUPAC2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
SMILESCCCCCCOP1(=O)OP(=O)(O)OP(=O)(O)O1
InChIInChI=1S/C6H15O9P3/c1-2-3-4-5-6-12-18(11)14-16(7,8)13-17(9,10)15-18/h2-6H2,1H3,(H,7,8)(H,9,10)
InChIKeyWCACZNOTNBTFPM-UHFFFAOYSA-N
MW324.10 g/mol
LogP2.96
Rot. Bonds6

About 2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide

2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (PubChem CID 141080121) has the molecular formula C6H15O9P3 and a molecular weight of 324.10 g/mol. Its IUPAC name is 2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.

Molecular Properties

Compound Name2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
PubChem CID141080121
Molecular FormulaC6H15O9P3
Molecular Weight324.10 g/mol
Exact Mass323.99
IUPAC Name2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
SMILESCCCCCCOP1(=O)OP(=O)(O)OP(=O)(O)O1
InChIInChI=1S/C6H15O9P3/c1-2-3-4-5-6-12-18(11)14-16(7,8)13-17(9,10)15-18/h2-6H2,1H3,(H,7,8)(H,9,10)
InChIKeyWCACZNOTNBTFPM-UHFFFAOYSA-N
XLogP2.96
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.10
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-dodecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
CID 70636781
4-octadecoxy-1,3,2,4λ5-dioxathiaphosphetane 4-oxide
CID 70636987
1-methoxyhexacosane
CID 20780514
heptadecyl carbamoperoxoate
CID 90932133
azane;1-methoxydodecane
CID 174553670
2,4-dihydroxy-6-(2-methylsulfanylpropoxy)-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
CID 167279571
bis(ethane-1,2-diol);1-methoxyheptane
CID 91824258
dodecylmercury;hydrate
CID 78070234
methanol;2,4,6-trihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide
CID 174239066
octacosyl carbamate
CID 160925840
heptaheptacontyl hydrogen carbonate
CID 162768324
triheptacontyl hydrogen carbonate
CID 142754463

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The IUPAC name of 2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide (CID 141080121) is 2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide.
What is the SMILES notation for 2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The canonical SMILES for 2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is CCCCCCOP1(=O)OP(=O)(O)OP(=O)(O)O1.
What is the InChIKey of 2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
The InChIKey is WCACZNOTNBTFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O9P3/c1-2-3-4-5-6-12-18(11)14-16(7,8)13-17(9,10)15-18/h2-6H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide?
2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide has a molecular weight of 324.10 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-4,6-dihydroxy-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane 2,4,6-trioxide is sourced from PubChem (CID 141080121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).