(3S,5S,6S)-2-(hydroxymethyl)-6-oct-1-en-3-yloxyoxane-3,4,5-triol

C14H26O6 — CID 163017421

IUPAC(3S,5S,6S)-2-(hydroxymethyl)-6-oct-1-en-3-yloxyoxane-3,4,5-triol
SMILESC=CC(CCCCC)O[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C14H26O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h4,9-18H,2-3,5-8H2,1H3/t9?,10?,11-,12?,13+,14+/m1/s1
InChIKeyMPSRBJBPHXIOFN-PQFYHLTDSA-N
MW290.36 g/mol
LogP-0.06
Rot. Bonds8

About (3S,5S,6S)-2-(hydroxymethyl)-6-oct-1-en-3-yloxyoxane-3,4,5-triol

(3S,5S,6S)-2-(hydroxymethyl)-6-oct-1-en-3-yloxyoxane-3,4,5-triol (PubChem CID 163017421) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3S,5S,6S)-2-(hydroxymethyl)-6-oct-1-en-3-yloxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,5S,6S)-2-(hydroxymethyl)-6-oct-1-en-3-yloxyoxane-3,4,5-triol
PubChem CID163017421
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name(3S,5S,6S)-2-(hydroxymethyl)-6-oct-1-en-3-yloxyoxane-3,4,5-triol
SMILESC=CC(CCCCC)O[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C14H26O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h4,9-18H,2-3,5-8H2,1H3/t9?,10?,11-,12?,13+,14+/m1/s1
InChIKeyMPSRBJBPHXIOFN-PQFYHLTDSA-N
XLogP-0.06
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S,6R)-2-((Z)-hex-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5318045
Geranyl glucoside
CID 10710515
NCGC00384625-01_C16H28O10_2-Methyl-3-buten-2-yl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside
CID 11794150
2-Hydroxy-2-methyl-3-buten-1-yl beta-D-glucopyranoside
CID 102571608
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-Methylbut-3-En-2-Yloxy)Oxane-3,4,5-Triol
CID 5316128
D-Linalool 3-glucoside
CID 10087123
2-(3,7-Dimethylocta-1,6-dien-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14190656
Neryl glucoside
CID 18688993
Prenyl glucoside
CID 14239303
1-Octen-3-yl primeveroside
CID 24094121
1-Octen-3-yl glucoside
CID 73817234
(2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72725803

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-2-(hydroxymethyl)-6-oct-1-en-3-yloxyoxane-3,4,5-triol?
The IUPAC name of (3S,5S,6S)-2-(hydroxymethyl)-6-oct-1-en-3-yloxyoxane-3,4,5-triol (CID 163017421) is (3S,5S,6S)-2-(hydroxymethyl)-6-oct-1-en-3-yloxyoxane-3,4,5-triol.
What is the SMILES notation for (3S,5S,6S)-2-(hydroxymethyl)-6-oct-1-en-3-yloxyoxane-3,4,5-triol?
The canonical SMILES for (3S,5S,6S)-2-(hydroxymethyl)-6-oct-1-en-3-yloxyoxane-3,4,5-triol is C=CC(CCCCC)O[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O.
What is the InChIKey of (3S,5S,6S)-2-(hydroxymethyl)-6-oct-1-en-3-yloxyoxane-3,4,5-triol?
The InChIKey is MPSRBJBPHXIOFN-PQFYHLTDSA-N. The full InChI is InChI=1S/C14H26O6/c1-3-5-6-7-9(4-2)19-14-13(18)12(17)11(16)10(8-15)20-14/h4,9-18H,2-3,5-8H2,1H3/t9?,10?,11-,12?,13+,14+/m1/s1.
What are the key properties of (3S,5S,6S)-2-(hydroxymethyl)-6-oct-1-en-3-yloxyoxane-3,4,5-triol?
(3S,5S,6S)-2-(hydroxymethyl)-6-oct-1-en-3-yloxyoxane-3,4,5-triol has a molecular weight of 290.36 g/mol, XLogP of -0.06, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-2-(hydroxymethyl)-6-oct-1-en-3-yloxyoxane-3,4,5-triol is sourced from PubChem (CID 163017421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).