(2S,3R,4S,5S,6R)-2-[(3S,6R)-2,6-dihydroxy-2,6-dimethyloct-7-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C16H30O8 — CID 38351994

IUPAC(2S,3R,4S,5S,6R)-2-[(3S,6R)-2,6-dihydroxy-2,6-dimethyloct-7-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C[C@](C)(O)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O
InChIInChI=1S/C16H30O8/c1-5-16(4,22)7-6-10(15(2,3)21)24-14-13(20)12(19)11(18)9(8-17)23-14/h5,9-14,17-22H,1,6-8H2,2-4H3/t9-,10+,11-,12+,13-,14+,16+/m1/s1
InChIKeyKOPYZLMAIKVLRO-YECZKKJWSA-N
MW350.41 g/mol
LogP-1.34
Rot. Bonds8

About (2S,3R,4S,5S,6R)-2-[(3S,6R)-2,6-dihydroxy-2,6-dimethyloct-7-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(3S,6R)-2,6-dihydroxy-2,6-dimethyloct-7-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 38351994) has the molecular formula C16H30O8 and a molecular weight of 350.41 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(3S,6R)-2,6-dihydroxy-2,6-dimethyloct-7-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(3S,6R)-2,6-dihydroxy-2,6-dimethyloct-7-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID38351994
Molecular FormulaC16H30O8
Molecular Weight350.41 g/mol
Exact Mass350.19
IUPAC Name(2S,3R,4S,5S,6R)-2-[(3S,6R)-2,6-dihydroxy-2,6-dimethyloct-7-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C[C@](C)(O)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O
InChIInChI=1S/C16H30O8/c1-5-16(4,22)7-6-10(15(2,3)21)24-14-13(20)12(19)11(18)9(8-17)23-14/h5,9-14,17-22H,1,6-8H2,2-4H3/t9-,10+,11-,12+,13-,14+,16+/m1/s1
InChIKeyKOPYZLMAIKVLRO-YECZKKJWSA-N
XLogP-1.34
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 5-1.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[(3S,6R)-2,6-dihydroxy-2,6-dimethyloct-7-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(3S,6R)-2,6-dihydroxy-2,6-dimethyloct-7-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 38351994) is (2S,3R,4S,5S,6R)-2-[(3S,6R)-2,6-dihydroxy-2,6-dimethyloct-7-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(3S,6R)-2,6-dihydroxy-2,6-dimethyloct-7-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(3S,6R)-2,6-dihydroxy-2,6-dimethyloct-7-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C=C[C@](C)(O)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(3S,6R)-2,6-dihydroxy-2,6-dimethyloct-7-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KOPYZLMAIKVLRO-YECZKKJWSA-N. The full InChI is InChI=1S/C16H30O8/c1-5-16(4,22)7-6-10(15(2,3)21)24-14-13(20)12(19)11(18)9(8-17)23-14/h5,9-14,17-22H,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-[(3S,6R)-2,6-dihydroxy-2,6-dimethyloct-7-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(3S,6R)-2,6-dihydroxy-2,6-dimethyloct-7-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 350.41 g/mol, XLogP of -1.34, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(3S,6R)-2,6-dihydroxy-2,6-dimethyloct-7-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 38351994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).