(2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol

C18H32O7 — CID 71653724

IUPAC(2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol
SMILESCCCCCCCCOCC#CCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H32O7/c1-2-3-4-5-6-7-10-23-11-8-9-12-24-13-14-15(19)16(20)17(21)18(22)25-14/h14-22H,2-7,10-13H2,1H3/t14-,15+,16+,17-,18+/m1/s1
InChIKeyZVRLQNBKIBNORM-ICUGJSFKSA-N
MW360.45 g/mol
LogP0.18
Rot. Bonds11

About (2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol

(2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 71653724) has the molecular formula C18H32O7 and a molecular weight of 360.45 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol
PubChem CID71653724
Molecular FormulaC18H32O7
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Name(2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol
SMILESCCCCCCCCOCC#CCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H32O7/c1-2-3-4-5-6-7-10-23-11-8-9-12-24-13-14-15(19)16(20)17(21)18(22)25-14/h14-22H,2-7,10-13H2,1H3/t14-,15+,16+,17-,18+/m1/s1
InChIKeyZVRLQNBKIBNORM-ICUGJSFKSA-N
XLogP0.18
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol with MolForge

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Related Compounds

octyl beta-D-glucopyranoside
CID 62852
Butyl Glucoside
CID 111068
Ethyl Glucoside
CID 121667
Decyl Glucoside
CID 62142
Myristyl Glucoside
CID 10126394
dodecyl beta-D-maltoside
CID 114880
Lauryl Glucoside
CID 10893439
Hexyl D-glucoside
CID 171355
Octyl glucopyranoside
CID 62080
Nonyl beta-D-glucopyranoside
CID 155448
Octyl Beta-D-Galactopyranoside
CID 9549264
n-hexyl beta-D-glucopyranoside
CID 181215

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol (CID 71653724) is (2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol is CCCCCCCCOCC#CCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is ZVRLQNBKIBNORM-ICUGJSFKSA-N. The full InChI is InChI=1S/C18H32O7/c1-2-3-4-5-6-7-10-23-11-8-9-12-24-13-14-15(19)16(20)17(21)18(22)25-14/h14-22H,2-7,10-13H2,1H3/t14-,15+,16+,17-,18+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol?
(2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 360.45 g/mol, XLogP of 0.18, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-6-(4-octoxybut-2-ynoxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 71653724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).