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

C16H28O10 — CID 118976246

IUPAC2-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]propanoic acid
SMILESCOC(=O)CCCCCO[C@H]1O[C@H](CC(CO)C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H28O10/c1-24-11(18)5-3-2-4-6-25-16-14(21)13(20)12(19)10(26-16)7-9(8-17)15(22)23/h9-10,12-14,16-17,19-21H,2-8H2,1H3,(H,22,23)/t9?,10-,12-,13+,14+,16+/m1/s1
InChIKeyIWZNKWFCWNUAOO-WLPFVJOESA-N
MW380.39 g/mol
LogP-1.37
Rot. Bonds11

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

2-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]propanoic acid (PubChem CID 118976246) has the molecular formula C16H28O10 and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]propanoic acid
PubChem CID118976246
Molecular FormulaC16H28O10
Molecular Weight380.39 g/mol
Exact Mass380.17
IUPAC Name2-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]propanoic acid
SMILESCOC(=O)CCCCCO[C@H]1O[C@H](CC(CO)C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H28O10/c1-24-11(18)5-3-2-4-6-25-16-14(21)13(20)12(19)10(26-16)7-9(8-17)15(22)23/h9-10,12-14,16-17,19-21H,2-8H2,1H3,(H,22,23)/t9?,10-,12-,13+,14+,16+/m1/s1
InChIKeyIWZNKWFCWNUAOO-WLPFVJOESA-N
XLogP-1.37
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 5-1.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 21020189
2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid
CID 66847720
actinium;methyl 6-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoate
CID 59891658
methyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 77464672
N-(2,2-dimethoxyethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 11783856
methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 11203045
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 6-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)oxan-2-yl]oxyhexanoate
CID 67858555
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
methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 70131851
methyl 6-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxyhexanoate
CID 100922016

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]propanoic acid?
The IUPAC name of 2-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]propanoic acid (CID 118976246) is 2-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]propanoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]propanoic acid?
The canonical SMILES for 2-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]propanoic acid is COC(=O)CCCCCO[C@H]1O[C@H](CC(CO)C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]propanoic acid?
The InChIKey is IWZNKWFCWNUAOO-WLPFVJOESA-N. The full InChI is InChI=1S/C16H28O10/c1-24-11(18)5-3-2-4-6-25-16-14(21)13(20)12(19)10(26-16)7-9(8-17)15(22)23/h9-10,12-14,16-17,19-21H,2-8H2,1H3,(H,22,23)/t9?,10-,12-,13+,14+,16+/m1/s1.
What are the key properties of 2-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]propanoic acid?
2-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]propanoic acid has a molecular weight of 380.39 g/mol, XLogP of -1.37, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]propanoic acid is sourced from PubChem (CID 118976246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).