(2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

C13H26O7 — CID 139696079

IUPAC(2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCCCCCCO[C@]1(OC)OC(CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H26O7/c1-3-4-5-6-7-19-13(18-2)12(17)11(16)10(15)9(8-14)20-13/h9-12,14-17H,3-8H2,1-2H3/t9?,10-,11+,12-,13-/m0/s1
InChIKeyLABKTNBMIGBCOA-DMGDTADUSA-N
MW294.34 g/mol
LogP-0.64
Rot. Bonds8

About (2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

(2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (PubChem CID 139696079) has the molecular formula C13H26O7 and a molecular weight of 294.34 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
PubChem CID139696079
Molecular FormulaC13H26O7
Molecular Weight294.34 g/mol
Exact Mass294.17
IUPAC Name(2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
SMILESCCCCCCO[C@]1(OC)OC(CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H26O7/c1-3-4-5-6-7-19-13(18-2)12(17)11(16)10(15)9(8-14)20-13/h9-12,14-17H,3-8H2,1-2H3/t9?,10-,11+,12-,13-/m0/s1
InChIKeyLABKTNBMIGBCOA-DMGDTADUSA-N
XLogP-0.64
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778
(3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol
CID 22879298
(2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol
CID 68573725
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl] acetate
CID 67642671
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] decanoate
CID 175195113
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] dodecanoate
CID 175188531
(2R)-2-butoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 154790998
[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
(2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 140646128
[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate
CID 140568587
(2R,3R,4R,5R)-5-amino-2-(hydroxymethyl)-6-(2-methylpropyl)-6-pentoxyoxane-3,4-diol
CID 174839075

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol (CID 139696079) is (2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is CCCCCCO[C@]1(OC)OC(CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
The InChIKey is LABKTNBMIGBCOA-DMGDTADUSA-N. The full InChI is InChI=1S/C13H26O7/c1-3-4-5-6-7-19-13(18-2)12(17)11(16)10(15)9(8-14)20-13/h9-12,14-17H,3-8H2,1-2H3/t9?,10-,11+,12-,13-/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol?
(2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol has a molecular weight of 294.34 g/mol, XLogP of -0.64, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 139696079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).