trihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium

C7H18O9P+ — CID 89295387

IUPACtrihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium
SMILESCC(CO)[C@@H](O)C(O)C(O)[C@H](O)O[P+](O)(O)O
InChIInChI=1S/C7H18O9P/c1-3(2-8)4(9)5(10)6(11)7(12)16-17(13,14)15/h3-15H,2H2,1H3/q+1/t3?,4-,5?,6?,7-/m1/s1
InChIKeyXILSPKXUQCZJFV-XFQYLJLSSA-N
MW277.19 g/mol
LogP-3.31
Rot. Bonds7

About trihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium

trihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium (PubChem CID 89295387) has the molecular formula C7H18O9P+ and a molecular weight of 277.19 g/mol. Its IUPAC name is trihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium.

Molecular Properties

Compound Nametrihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium
PubChem CID89295387
Molecular FormulaC7H18O9P+
Molecular Weight277.19 g/mol
Exact Mass277.07
IUPAC Nametrihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium
SMILESCC(CO)[C@@H](O)C(O)C(O)[C@H](O)O[P+](O)(O)O
InChIInChI=1S/C7H18O9P/c1-3(2-8)4(9)5(10)6(11)7(12)16-17(13,14)15/h3-15H,2H2,1H3/q+1/t3?,4-,5?,6?,7-/m1/s1
InChIKeyXILSPKXUQCZJFV-XFQYLJLSSA-N
XLogP-3.31
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.19
LogP ≤ 5-3.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5S,6S)-2-methylheptane-1,3,4,5,6-pentol
CID 176637689
(2S,3R)-2,4-dimethylhexane-1,3-diol
CID 130918298
(2S,3R,4S)-2,4-dimethylhexane-1,3-diol
CID 10931577
5-methyl-1-(4-methylphenoxy)hexane-1,2,3,4,6-pentol
CID 155455009
3,5-dimethylhexane-1,2,4,6-tetrol
CID 14758507
5-methyl-1-[(4-nitrophenyl)methoxy]hexane-1,2,3,4,6-pentol
CID 139313609
2,6-dimethylheptane-1,3,4-triol
CID 123372157
2-methylheptane-1,3,4,6-tetrol
CID 57029601
2,4,6-trimethylnonane-1,3,5,8-tetrol
CID 121009985
(2R,3S,4R,5R)-1-methoxyhexane-1,2,3,4,5,6-hexol
CID 91131022
(2S,3S)-3-methylbutane-1,2,4-triol
CID 10877097
(2S,3S,4R,5R,6R,7S,8S)-9-methoxy-2,4,6,8-tetramethyldecane-1,3,5,7,10-pentol
CID 134878459

Frequently Asked Questions

What is the IUPAC name of trihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium?
The IUPAC name of trihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium (CID 89295387) is trihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium.
What is the SMILES notation for trihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium?
The canonical SMILES for trihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium is CC(CO)[C@@H](O)C(O)C(O)[C@H](O)O[P+](O)(O)O.
What is the InChIKey of trihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium?
The InChIKey is XILSPKXUQCZJFV-XFQYLJLSSA-N. The full InChI is InChI=1S/C7H18O9P/c1-3(2-8)4(9)5(10)6(11)7(12)16-17(13,14)15/h3-15H,2H2,1H3/q+1/t3?,4-,5?,6?,7-/m1/s1.
What are the key properties of trihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium?
trihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium has a molecular weight of 277.19 g/mol, XLogP of -3.31, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxy-[(1R,4R)-1,2,3,4,6-pentahydroxy-5-methylhexoxy]phosphanium is sourced from PubChem (CID 89295387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).