(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol

C19H20O7 — CID 10383892

IUPAC(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol
SMILESC/C=C/C#CC#CC#CC#CC(CO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H20O7/c1-2-3-4-5-6-7-8-9-10-11-14(12-20)25-19-18(24)17(23)16(22)15(13-21)26-19/h2-3,14-24H,12-13H2,1H3/b3-2+/t14?,15-,16-,17+,18+,19-/m0/s1
InChIKeyNDGAURXEUHTKRL-WGIUDNEVSA-N
MW360.36 g/mol
LogP-2.25
Rot. Bonds4

About (2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol (PubChem CID 10383892) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol
PubChem CID10383892
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol
SMILESC/C=C/C#CC#CC#CC#CC(CO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H20O7/c1-2-3-4-5-6-7-8-9-10-11-14(12-20)25-19-18(24)17(23)16(22)15(13-21)26-19/h2-3,14-24H,12-13H2,1H3/b3-2+/t14?,15-,16-,17+,18+,19-/m0/s1
InChIKeyNDGAURXEUHTKRL-WGIUDNEVSA-N
XLogP-2.25
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 5-2.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3Z,5S,6R,11E)-1,2,5-trihydroxytrideca-3,11-dien-7,9-diyn-6-yl]oxyoxane-3,4,5-triol
CID 132505998
(2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163004498
2-[[6-[(4Z,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6069328
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E)-1-hydroxytetradec-6-en-8,10,12-triynoxy]oxane-3,4,5-triol
CID 121396092
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(Z,3R)-1-hydroxytetradec-6-en-8,10,12-triyn-3-yl]oxyoxane-3,4,5-triol
CID 162945158
2-(hydroxymethyl)-6-(3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yloxy)oxane-3,4,5-triol
CID 162819590
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(5E)-3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yl]oxyoxane-3,4,5-triol
CID 118717416
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol (CID 10383892) is (2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol is C/C=C/C#CC#CC#CC#CC(CO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is NDGAURXEUHTKRL-WGIUDNEVSA-N. The full InChI is InChI=1S/C19H20O7/c1-2-3-4-5-6-7-8-9-10-11-14(12-20)25-19-18(24)17(23)16(22)15(13-21)26-19/h2-3,14-24H,12-13H2,1H3/b3-2+/t14?,15-,16-,17+,18+,19-/m0/s1.
What are the key properties of (2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol?
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 360.36 g/mol, XLogP of -2.25, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-1-hydroxytridec-11-en-3,5,7,9-tetrayn-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 10383892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).