(2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H28O7 — CID 101093955

IUPAC(2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1
InChIInChI=1S/C16H28O7/c1-5-16(4)7-6-10(22-16)15(2,3)23-14-13(20)12(19)11(18)9(8-17)21-14/h5,9-14,17-20H,1,6-8H2,2-4H3/t9-,10-,11-,12+,13-,14+,16-/m1/s1
InChIKeyULDXKOJTIZCIHV-FQSQWYRASA-N
MW332.39 g/mol
LogP-0.29
Rot. Bonds5

About (2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101093955) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID101093955
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name(2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1
InChIInChI=1S/C16H28O7/c1-5-16(4)7-6-10(22-16)15(2,3)23-14-13(20)12(19)11(18)9(8-17)21-14/h5,9-14,17-20H,1,6-8H2,2-4H3/t9-,10-,11-,12+,13-,14+,16-/m1/s1
InChIKeyULDXKOJTIZCIHV-FQSQWYRASA-N
XLogP-0.29
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
1-Octen-3-yl glucoside
CID 73817234
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6R)-2-(6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl)oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 21630862
Linalool glucoside
CID 45782927
Linalool 3,6-oxide primeveroside
CID 53463466
2,6-Dimethyl-7-octene-1,6-diol 8-O-glucoside
CID 85197903
(2S,3R,4S,5S,6R)-2-[(3S,6E,10S)-10,11-dihydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 23844032
(3R)-3,7-Dimethylocta-1,6-dien-3-yl beta-D-glucopyranoside
CID 38358979
(2R,3R,4S,5S,6R)-2-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68667565

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101093955) is (2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=C[C@]1(C)CC[C@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ULDXKOJTIZCIHV-FQSQWYRASA-N. The full InChI is InChI=1S/C16H28O7/c1-5-16(4)7-6-10(22-16)15(2,3)23-14-13(20)12(19)11(18)9(8-17)21-14/h5,9-14,17-20H,1,6-8H2,2-4H3/t9-,10-,11-,12+,13-,14+,16-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 332.39 g/mol, XLogP of -0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101093955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).