(2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H22O6 — CID 163004498

IUPAC(2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC/C=C\C#CC#CCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H22O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h2-3,12-20H,8-11H2,1H3/b3-2-/t12-,13-,14+,15-,16-/m0/s1
InChIKeyQIFYDSMWESCVBZ-WMQOUSQJSA-N
MW310.35 g/mol
LogP-0.83
Rot. Bonds5

About (2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163004498) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163004498
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC/C=C\C#CC#CCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H22O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h2-3,12-20H,8-11H2,1H3/b3-2-/t12-,13-,14+,15-,16-/m0/s1
InChIKeyQIFYDSMWESCVBZ-WMQOUSQJSA-N
XLogP-0.83
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 162872982
(Z)-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoic acid
CID 171119597
methyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate
CID 131752941
(2S,3R,4R,5R,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14393381
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 70273203
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 53469479
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
(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
(2R,4S,5S)-2-[(Z)-but-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140652154
(3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 24802436
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163004498) is (2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C/C=C\C#CC#CCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QIFYDSMWESCVBZ-WMQOUSQJSA-N. The full InChI is InChI=1S/C16H22O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h2-3,12-20H,8-11H2,1H3/b3-2-/t12-,13-,14+,15-,16-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 310.35 g/mol, XLogP of -0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-2-[(Z)-dec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163004498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).