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

C17H34O6 — CID 13365350

IUPAC(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
SMILESCCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
InChIInChI=1S/C17H34O6/c1-2-3-4-5-6-7-8-9-10-11-22-16-14(19)13(12-18)23-17(21)15(16)20/h13-21H,2-12H2,1H3/t13-,14-,15-,16+,17?/m1/s1
InChIKeyMLGMKKRBJHNJTO-DNLWUEFJSA-N
MW334.45 g/mol
LogP1.33
Rot. Bonds12

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

(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol (PubChem CID 13365350) has the molecular formula C17H34O6 and a molecular weight of 334.45 g/mol. Its IUPAC name is (3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
PubChem CID13365350
Molecular FormulaC17H34O6
Molecular Weight334.45 g/mol
Exact Mass334.24
IUPAC Name(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
SMILESCCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
InChIInChI=1S/C17H34O6/c1-2-3-4-5-6-7-8-9-10-11-22-16-14(19)13(12-18)23-17(21)15(16)20/h13-21H,2-12H2,1H3/t13-,14-,15-,16+,17?/m1/s1
InChIKeyMLGMKKRBJHNJTO-DNLWUEFJSA-N
XLogP1.33
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
CID 70357171
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 146216378
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate
CID 22209772
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
CID 173460105
sodium (2S,3R,4S,5R,6R)-3-decoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate
CID 70170934
(2R,3S,4R,6S)-2-(hydroxymethyl)-6-undecoxyoxane-3,4-diol
CID 102481563
ethane;6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol
CID 144627259
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-pentadecoxyoxane-3,4,5-triol
CID 68555640

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol?
The IUPAC name of (3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol (CID 13365350) is (3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol is CCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol?
The InChIKey is MLGMKKRBJHNJTO-DNLWUEFJSA-N. The full InChI is InChI=1S/C17H34O6/c1-2-3-4-5-6-7-8-9-10-11-22-16-14(19)13(12-18)23-17(21)15(16)20/h13-21H,2-12H2,1H3/t13-,14-,15-,16+,17?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol?
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol has a molecular weight of 334.45 g/mol, XLogP of 1.33, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol is sourced from PubChem (CID 13365350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).