(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol

C19H22O7 — CID 137370413

IUPAC(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol
SMILESCC#CC#CC#CC#CCCCC(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H22O7/c1-2-3-4-5-6-7-8-9-10-11-12-15(21)26-19-18(24)17(23)16(22)14(13-20)25-19/h14-24H,10-13H2,1H3/t14-,15?,16-,17+,18-,19?/m1/s1
InChIKeyDMDQAWOEKIWGNM-QJBNJHTDSA-N
MW362.38 g/mol
LogP-1.67
Rot. Bonds6

About (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol (PubChem CID 137370413) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol
PubChem CID137370413
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol
SMILESCC#CC#CC#CC#CCCCC(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H22O7/c1-2-3-4-5-6-7-8-9-10-11-12-15(21)26-19-18(24)17(23)16(22)14(13-20)25-19/h14-24H,10-13H2,1H3/t14-,15?,16-,17+,18-,19?/m1/s1
InChIKeyDMDQAWOEKIWGNM-QJBNJHTDSA-N
XLogP-1.67
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 ≤ 5-1.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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)-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,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,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(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
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
(2S,4R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,4,5-tetrol
CID 121434245
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S)-1,3,4-trihydroxybutan-2-yl]oxyoxane-3,4,5-triol
CID 162854899
2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123185518

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol (CID 137370413) is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol is CC#CC#CC#CC#CCCCC(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol?
The InChIKey is DMDQAWOEKIWGNM-QJBNJHTDSA-N. The full InChI is InChI=1S/C19H22O7/c1-2-3-4-5-6-7-8-9-10-11-12-15(21)26-19-18(24)17(23)16(22)14(13-20)25-19/h14-24H,10-13H2,1H3/t14-,15?,16-,17+,18-,19?/m1/s1.
What are the key properties of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol?
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol has a molecular weight of 362.38 g/mol, XLogP of -1.67, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-(1-hydroxytrideca-5,7,9,11-tetraynoxy)oxane-3,4,5-triol is sourced from PubChem (CID 137370413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).