(1S,2S)-1-[(2S)-2-hydroxyoxan-2-yl]non-3-en-5,7-diyne-1,2,3-triol

C14H18O5 — CID 162867685

IUPAC(1S,2S)-1-[(2S)-2-hydroxyoxan-2-yl]non-3-en-5,7-diyne-1,2,3-triol
SMILESCC#CC#CC=C(O)[C@@H](O)[C@H](O)[C@]1(O)CCCCO1
InChIInChI=1S/C14H18O5/c1-2-3-4-5-8-11(15)12(16)13(17)14(18)9-6-7-10-19-14/h8,12-13,15-18H,6-7,9-10H2,1H3/t12-,13+,14+/m1/s1
InChIKeyLQIJVRWISDIKEH-RDBSUJKOSA-N
MW266.29 g/mol
LogP0.07
Rot. Bonds3

About (1S,2S)-1-[(2S)-2-hydroxyoxan-2-yl]non-3-en-5,7-diyne-1,2,3-triol

(1S,2S)-1-[(2S)-2-hydroxyoxan-2-yl]non-3-en-5,7-diyne-1,2,3-triol (PubChem CID 162867685) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (1S,2S)-1-[(2S)-2-hydroxyoxan-2-yl]non-3-en-5,7-diyne-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S)-1-[(2S)-2-hydroxyoxan-2-yl]non-3-en-5,7-diyne-1,2,3-triol
PubChem CID162867685
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(1S,2S)-1-[(2S)-2-hydroxyoxan-2-yl]non-3-en-5,7-diyne-1,2,3-triol
SMILESCC#CC#CC=C(O)[C@@H](O)[C@H](O)[C@]1(O)CCCCO1
InChIInChI=1S/C14H18O5/c1-2-3-4-5-8-11(15)12(16)13(17)14(18)9-6-7-10-19-14/h8,12-13,15-18H,6-7,9-10H2,1H3/t12-,13+,14+/m1/s1
InChIKeyLQIJVRWISDIKEH-RDBSUJKOSA-N
XLogP0.07
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4,8-triol
CID 162910250
[(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate
CID 162990807
2-Hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol
CID 54501731
(2R,3S,4S,5R,6E)-2-(hydroxymethyl)-6-nonylideneoxane-3,4,5-triol
CID 78210125
(2S,3S,4aR,5S,8aR)-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
CID 101412435
n-Pentenyl fucoside
CID 129829133
1-alpha-d-Mannosyl-oxypropene
CID 129887420
Propylidene-d-galactopyranose
CID 129888234
(2R,3S,4S,5R,6Z)-2-(hydroxymethyl)-6-pentylideneoxane-3,4,5-triol
CID 135045649
(2R,3S,4S,5R,6Z)-2-(hydroxymethyl)-6-nonylideneoxane-3,4,5-triol
CID 135045692
(2R,3S,4S,5R,6E)-2-(hydroxymethyl)-6-pentylideneoxane-3,4,5-triol
CID 135045762

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[(2S)-2-hydroxyoxan-2-yl]non-3-en-5,7-diyne-1,2,3-triol?
The IUPAC name of (1S,2S)-1-[(2S)-2-hydroxyoxan-2-yl]non-3-en-5,7-diyne-1,2,3-triol (CID 162867685) is (1S,2S)-1-[(2S)-2-hydroxyoxan-2-yl]non-3-en-5,7-diyne-1,2,3-triol.
What is the SMILES notation for (1S,2S)-1-[(2S)-2-hydroxyoxan-2-yl]non-3-en-5,7-diyne-1,2,3-triol?
The canonical SMILES for (1S,2S)-1-[(2S)-2-hydroxyoxan-2-yl]non-3-en-5,7-diyne-1,2,3-triol is CC#CC#CC=C(O)[C@@H](O)[C@H](O)[C@]1(O)CCCCO1.
What is the InChIKey of (1S,2S)-1-[(2S)-2-hydroxyoxan-2-yl]non-3-en-5,7-diyne-1,2,3-triol?
The InChIKey is LQIJVRWISDIKEH-RDBSUJKOSA-N. The full InChI is InChI=1S/C14H18O5/c1-2-3-4-5-8-11(15)12(16)13(17)14(18)9-6-7-10-19-14/h8,12-13,15-18H,6-7,9-10H2,1H3/t12-,13+,14+/m1/s1.
What are the key properties of (1S,2S)-1-[(2S)-2-hydroxyoxan-2-yl]non-3-en-5,7-diyne-1,2,3-triol?
(1S,2S)-1-[(2S)-2-hydroxyoxan-2-yl]non-3-en-5,7-diyne-1,2,3-triol has a molecular weight of 266.29 g/mol, XLogP of 0.07, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[(2S)-2-hydroxyoxan-2-yl]non-3-en-5,7-diyne-1,2,3-triol is sourced from PubChem (CID 162867685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).