2-(hydroxymethyl)-6-(3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yloxy)oxane-3,4,5-triol

C19H22O7 — CID 162819590

IUPAC2-(hydroxymethyl)-6-(3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yloxy)oxane-3,4,5-triol
SMILESC=CC(O)C(C=CC#CC#CC#CC)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C19H22O7/c1-3-5-6-7-8-9-10-11-14(13(21)4-2)25-19-18(24)17(23)16(22)15(12-20)26-19/h4,10-11,13-24H,2,12H2,1H3
InChIKeyNISIHBIHTDBRMT-UHFFFAOYSA-N
MW362.38 g/mol
LogP-1.70
Rot. Bonds6

About 2-(hydroxymethyl)-6-(3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yloxy)oxane-3,4,5-triol

2-(hydroxymethyl)-6-(3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yloxy)oxane-3,4,5-triol (PubChem CID 162819590) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yloxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yloxy)oxane-3,4,5-triol
PubChem CID162819590
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name2-(hydroxymethyl)-6-(3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yloxy)oxane-3,4,5-triol
SMILESC=CC(O)C(C=CC#CC#CC#CC)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C19H22O7/c1-3-5-6-7-8-9-10-11-14(13(21)4-2)25-19-18(24)17(23)16(22)15(12-20)26-19/h4,10-11,13-24H,2,12H2,1H3
InChIKeyNISIHBIHTDBRMT-UHFFFAOYSA-N
XLogP-1.70
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol
CID 137370413
(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-[(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-[(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-[(E,3S)-3,10-dihydroxydec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162956093
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
(2S,3R,4R)-3,4,5-trihydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal
CID 87346003
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yloxy)oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-(3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yloxy)oxane-3,4,5-triol (CID 162819590) is 2-(hydroxymethyl)-6-(3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yloxy)oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yloxy)oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-(3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yloxy)oxane-3,4,5-triol is C=CC(O)C(C=CC#CC#CC#CC)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-(3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yloxy)oxane-3,4,5-triol?
The InChIKey is NISIHBIHTDBRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O7/c1-3-5-6-7-8-9-10-11-14(13(21)4-2)25-19-18(24)17(23)16(22)15(12-20)26-19/h4,10-11,13-24H,2,12H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-(3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yloxy)oxane-3,4,5-triol?
2-(hydroxymethyl)-6-(3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yloxy)oxane-3,4,5-triol has a molecular weight of 362.38 g/mol, XLogP of -1.70, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(3-hydroxytrideca-1,5-dien-7,9,11-triyn-4-yloxy)oxane-3,4,5-triol is sourced from PubChem (CID 162819590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).