(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

C20H26O7 — CID 162945158

IUPAC(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
SMILESCC#CC#CC#C/C=C\CC[C@H](CCO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H26O7/c1-2-3-4-5-6-7-8-9-10-11-15(12-13-21)26-20-19(25)18(24)17(23)16(14-22)27-20/h8-9,15-25H,10-14H2,1H3/b9-8-/t15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyBBDICNGPTGOCAK-GWPJTEIVSA-N
MW378.42 g/mol
LogP-1.08
Rot. Bonds8

About (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

(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 (PubChem CID 162945158) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162945158
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name(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
SMILESCC#CC#CC#C/C=C\CC[C@H](CCO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H26O7/c1-2-3-4-5-6-7-8-9-10-11-15(12-13-21)26-20-19(25)18(24)17(23)16(14-22)27-20/h8-9,15-25H,10-14H2,1H3/b9-8-/t15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyBBDICNGPTGOCAK-GWPJTEIVSA-N
XLogP-1.08
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 5-1.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(3S)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162854773
(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,4S,5S)-2-[(2R,3R,4S,5S,6R)-2-(1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 171320171
(2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56965152
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-1-hydroxytrideca-5,7,9,11-tetrayn-2-yl]oxyoxane-3,4,5-triol
CID 89431644
(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
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)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol
CID 137370413
(2R,3R,4S,5S,6R)-2-decan-5-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175684637
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octadecan-8-yloxyoxane-3,4,5-triol
CID 22843670
(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
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-nonan-5-yloxyoxane-3,4,5-triol
CID 101379975

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC#CC#CC#C/C=C\CC[C@H](CCO)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is BBDICNGPTGOCAK-GWPJTEIVSA-N. The full InChI is InChI=1S/C20H26O7/c1-2-3-4-5-6-7-8-9-10-11-15(12-13-21)26-20-19(25)18(24)17(23)16(14-22)27-20/h8-9,15-25H,10-14H2,1H3/b9-8-/t15-,16+,17+,18-,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 378.42 g/mol, XLogP of -1.08, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162945158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).