(2R,3R,4S,6R)-4-(dimethylamino)-2-(3-hydroxypent-4-ynoxy)-6-methyloxan-3-ol

C13H23NO4 — CID 86668339

IUPAC(2R,3R,4S,6R)-4-(dimethylamino)-2-(3-hydroxypent-4-ynoxy)-6-methyloxan-3-ol
SMILESC#CC(O)CCO[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C13H23NO4/c1-5-10(15)6-7-17-13-12(16)11(14(3)4)8-9(2)18-13/h1,9-13,15-16H,6-8H2,2-4H3/t9-,10?,11+,12-,13-/m1/s1
InChIKeyLBHYBPPMZQGIIC-GHVXPYCRSA-N
MW257.33 g/mol
LogP-0.19
Rot. Bonds5

About (2R,3R,4S,6R)-4-(dimethylamino)-2-(3-hydroxypent-4-ynoxy)-6-methyloxan-3-ol

(2R,3R,4S,6R)-4-(dimethylamino)-2-(3-hydroxypent-4-ynoxy)-6-methyloxan-3-ol (PubChem CID 86668339) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2R,3R,4S,6R)-4-(dimethylamino)-2-(3-hydroxypent-4-ynoxy)-6-methyloxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,6R)-4-(dimethylamino)-2-(3-hydroxypent-4-ynoxy)-6-methyloxan-3-ol
PubChem CID86668339
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2R,3R,4S,6R)-4-(dimethylamino)-2-(3-hydroxypent-4-ynoxy)-6-methyloxan-3-ol
SMILESC#CC(O)CCO[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
InChIInChI=1S/C13H23NO4/c1-5-10(15)6-7-17-13-12(16)11(14(3)4)8-9(2)18-13/h1,9-13,15-16H,6-8H2,2-4H3/t9-,10?,11+,12-,13-/m1/s1
InChIKeyLBHYBPPMZQGIIC-GHVXPYCRSA-N
XLogP-0.19
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,6R)-4-(dimethylamino)-2-(3-hydroxypent-4-ynoxy)-6-methyloxan-3-ol with MolForge

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Related Compounds

4-(dimethylamino)-6-methyl-2-[(2-methylpropan-2-yl)oxy]oxan-3-ol
CID 67952449
(2R,3S,6R)-4-(dimethylamino)-6-methyloxane-2,3-diol
CID 89217462
(6R)-4-(dimethylamino)-2-(6-hydroxycyclotridecyl)oxy-6-methyloxan-3-ol
CID 67068127
4-(dimethylamino)-6-methyl-2-(2-methylbutan-2-yl)oxan-3-ol
CID 167098136
[(3R,4S,6R)-4-(dimethylamino)-2-hydroxy-6-methyloxan-3-yl] hypoiodite
CID 134302754
(3S,6R)-2-methyl-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 153067799
4-(dimethylamino)-6-methyl-2-pyren-1-yloxyoxan-3-ol
CID 86668318
(2R,3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-ol;ethane
CID 145399800
(2S,4R,5R,6S)-4-(dimethylamino)-6-methyloxane-2,5-diol
CID 90658743
(2S,4S,5R,6R)-4-(dimethylamino)-6-methyloxane-2,5-diol
CID 57130951
4-(dibenzylamino)-6-methyl-2-propan-2-yloxyoxan-3-ol
CID 134310462
(3R,4S,5S,7R,9Z,11R,12S)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 162926719

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,6R)-4-(dimethylamino)-2-(3-hydroxypent-4-ynoxy)-6-methyloxan-3-ol?
The IUPAC name of (2R,3R,4S,6R)-4-(dimethylamino)-2-(3-hydroxypent-4-ynoxy)-6-methyloxan-3-ol (CID 86668339) is (2R,3R,4S,6R)-4-(dimethylamino)-2-(3-hydroxypent-4-ynoxy)-6-methyloxan-3-ol.
What is the SMILES notation for (2R,3R,4S,6R)-4-(dimethylamino)-2-(3-hydroxypent-4-ynoxy)-6-methyloxan-3-ol?
The canonical SMILES for (2R,3R,4S,6R)-4-(dimethylamino)-2-(3-hydroxypent-4-ynoxy)-6-methyloxan-3-ol is C#CC(O)CCO[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.
What is the InChIKey of (2R,3R,4S,6R)-4-(dimethylamino)-2-(3-hydroxypent-4-ynoxy)-6-methyloxan-3-ol?
The InChIKey is LBHYBPPMZQGIIC-GHVXPYCRSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-10(15)6-7-17-13-12(16)11(14(3)4)8-9(2)18-13/h1,9-13,15-16H,6-8H2,2-4H3/t9-,10?,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4S,6R)-4-(dimethylamino)-2-(3-hydroxypent-4-ynoxy)-6-methyloxan-3-ol?
(2R,3R,4S,6R)-4-(dimethylamino)-2-(3-hydroxypent-4-ynoxy)-6-methyloxan-3-ol has a molecular weight of 257.33 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,6R)-4-(dimethylamino)-2-(3-hydroxypent-4-ynoxy)-6-methyloxan-3-ol is sourced from PubChem (CID 86668339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).