(3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol

C18H37NO5 — CID 70387872

IUPAC(3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCC(N)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H37NO5/c1-2-3-4-5-6-7-8-9-10-11-13(19)18-17(23)16(22)15(21)14(12-20)24-18/h13-18,20-23H,2-12,19H2,1H3/t13?,14-,15-,16+,17+,18?/m1/s1
InChIKeyYKMVNIROKFYOKU-BHJJMYAPSA-N
MW347.50 g/mol
LogP1.08
Rot. Bonds12

About (3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol

(3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70387872) has the molecular formula C18H37NO5 and a molecular weight of 347.50 g/mol. Its IUPAC name is (3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID70387872
Molecular FormulaC18H37NO5
Molecular Weight347.50 g/mol
Exact Mass347.27
IUPAC Name(3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCC(N)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H37NO5/c1-2-3-4-5-6-7-8-9-10-11-13(19)18-17(23)16(22)15(21)14(12-20)24-18/h13-18,20-23H,2-12,19H2,1H3/t13?,14-,15-,16+,17+,18?/m1/s1
InChIKeyYKMVNIROKFYOKU-BHJJMYAPSA-N
XLogP1.08
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5S)-2-(hydroxymethyl)-5-undecan-2-yloxolane-3,4-diol
CID 89443137
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(1,3,4-trihydroxyoctadecyl)oxane-3,4,5-triol
CID 175798988
(2R,3R,4S,5R,6R)-2-[[(1R)-1-aminododecyl]amino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69462812
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octadecan-8-yloxyoxane-3,4,5-triol
CID 22843670
(3R,4S,5S,6R)-2-(2-aminododecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69461259
(3R,4S,5S,6R)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54138308
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-nonan-2-yloxyoxane-3,4,5-triol
CID 20813434
(5S)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889384
(2R,3R,4S,5S,6R)-2-decan-5-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175684637

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70387872) is (3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCC(N)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YKMVNIROKFYOKU-BHJJMYAPSA-N. The full InChI is InChI=1S/C18H37NO5/c1-2-3-4-5-6-7-8-9-10-11-13(19)18-17(23)16(22)15(21)14(12-20)24-18/h13-18,20-23H,2-12,19H2,1H3/t13?,14-,15-,16+,17+,18?/m1/s1.
What are the key properties of (3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 347.50 g/mol, XLogP of 1.08, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6R)-2-(1-aminododecyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70387872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).