(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol

C17H34O7 — CID 139609778

IUPAC(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
SMILESCCCCCCCCCCCOC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H34O7/c1-2-3-4-5-6-7-8-9-10-11-23-17(22)16(21)15(20)14(19)13(12-18)24-17/h13-16,18-22H,2-12H2,1H3/t13-,14-,15+,16-,17?/m1/s1
InChIKeyVSILXNJXGMBUES-VDWCLKJHSA-N
MW350.45 g/mol
LogP0.65
Rot. Bonds12

About (3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol

(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol (PubChem CID 139609778) has the molecular formula C17H34O7 and a molecular weight of 350.45 g/mol. Its IUPAC name is (3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
PubChem CID139609778
Molecular FormulaC17H34O7
Molecular Weight350.45 g/mol
Exact Mass350.23
IUPAC Name(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
SMILESCCCCCCCCCCCOC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H34O7/c1-2-3-4-5-6-7-8-9-10-11-23-17(22)16(21)15(20)14(19)13(12-18)24-17/h13-16,18-22H,2-12H2,1H3/t13-,14-,15+,16-,17?/m1/s1
InChIKeyVSILXNJXGMBUES-VDWCLKJHSA-N
XLogP0.65
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 50.65
H-Bond Donors ≤ 55
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

(2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 139696079
(3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol
CID 22879298
[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
(2S,3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)-2-pentoxyoxane-3,4,5-triol
CID 68573725
[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate
CID 140550027
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4,5-tetrol
CID 57317456
(2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 140646128
(2R,3R,4R,5R)-5-amino-2-(hydroxymethyl)-6-(2-methylpropyl)-6-pentoxyoxane-3,4-diol
CID 174839075
(2S,3R,4S,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 152616665
(2R)-2-butoxy-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 154790998
bis[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] oxalate
CID 174160033

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol?
The IUPAC name of (3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol (CID 139609778) is (3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol.
What is the SMILES notation for (3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol?
The canonical SMILES for (3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol is CCCCCCCCCCCOC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol?
The InChIKey is VSILXNJXGMBUES-VDWCLKJHSA-N. The full InChI is InChI=1S/C17H34O7/c1-2-3-4-5-6-7-8-9-10-11-23-17(22)16(21)15(20)14(19)13(12-18)24-17/h13-16,18-22H,2-12H2,1H3/t13-,14-,15+,16-,17?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol?
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol has a molecular weight of 350.45 g/mol, XLogP of 0.65, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol is sourced from PubChem (CID 139609778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).