2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid

C14H27O10P — CID 66847720

IUPAC2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid
SMILESCOC(=O)CCCCCO[C@H]1O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H27O10P/c1-22-10(15)5-3-2-4-7-23-14-13(18)12(17)11(16)9(24-14)6-8-25(19,20)21/h9,11-14,16-18H,2-8H2,1H3,(H2,19,20,21)/t9-,11-,12+,13+,14+/m1/s1
InChIKeyPSQMQKOGVGQXPH-CYDRSHDDSA-N
MW386.33 g/mol
LogP-0.89
Rot. Bonds10

About 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid

2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid (PubChem CID 66847720) has the molecular formula C14H27O10P and a molecular weight of 386.33 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid
PubChem CID66847720
Molecular FormulaC14H27O10P
Molecular Weight386.33 g/mol
Exact Mass386.13
IUPAC Name2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid
SMILESCOC(=O)CCCCCO[C@H]1O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H27O10P/c1-22-10(15)5-3-2-4-7-23-14-13(18)12(17)11(16)9(24-14)6-8-25(19,20)21/h9,11-14,16-18H,2-8H2,1H3,(H2,19,20,21)/t9-,11-,12+,13+,14+/m1/s1
InChIKeyPSQMQKOGVGQXPH-CYDRSHDDSA-N
XLogP-0.89
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 5-0.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid with MolForge

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Launch Full Analysis

Related Compounds

CID 66847635
CID 66847635
actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate
CID 59891658
2-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]propanoic acid
CID 118976246
2-[(3S,4S,6S)-6-(2-aminoethoxy)-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
CID 140910677
methyl 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 21020189
2-[(3,4,5-trihydroxy-6-pentoxyoxan-2-yl)methyl]propanedioic acid;2-(3,4,5-trihydroxy-6-propoxyoxan-2-yl)ethylphosphonic acid;yttrium
CID 159279467
2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid
CID 155621126
methyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 77464672
2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]ethylphosphonic acid
CID 170449213
methyl 9-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 70132238
methyl 9-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-4-[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3-hydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxynonanoate
CID 10909228
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;methyl tetradecanoate
CID 67762659

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid?
The IUPAC name of 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid (CID 66847720) is 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid is COC(=O)CCCCCO[C@H]1O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid?
The InChIKey is PSQMQKOGVGQXPH-CYDRSHDDSA-N. The full InChI is InChI=1S/C14H27O10P/c1-22-10(15)5-3-2-4-7-23-14-13(18)12(17)11(16)9(24-14)6-8-25(19,20)21/h9,11-14,16-18H,2-8H2,1H3,(H2,19,20,21)/t9-,11-,12+,13+,14+/m1/s1.
What are the key properties of 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid?
2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid has a molecular weight of 386.33 g/mol, XLogP of -0.89, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 66847720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).