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

C16H28O7 — CID 101093953

IUPAC(2S,3R,4S,5S,6R)-2-[2-[(2S,5R)-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-YECZKKJWSA-N
MW332.39 g/mol
LogP-0.29
Rot. Bonds5

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

(2S,3R,4S,5S,6R)-2-[2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101093953) 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-[(2S,5R)-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-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID101093953
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name(2S,3R,4S,5S,6R)-2-[2-[(2S,5R)-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-YECZKKJWSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[2-[(2S,5R)-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-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101093953) is (2S,3R,4S,5S,6R)-2-[2-[(2S,5R)-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-[(2S,5R)-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-[(2S,5R)-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-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ULDXKOJTIZCIHV-YECZKKJWSA-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-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[2-[(2S,5R)-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-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101093953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).