(2S,3R,4R,5S)-5-[(1S)-2-cyclohexylidene-1,2-dihydroxyethyl]oxolane-2,3,4-triol

C12H20O6 — CID 69404647

IUPAC(2S,3R,4R,5S)-5-[(1S)-2-cyclohexylidene-1,2-dihydroxyethyl]oxolane-2,3,4-triol
SMILESOC(=C1CCCCC1)[C@@H](O)[C@H]1O[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H20O6/c13-7(6-4-2-1-3-5-6)8(14)11-9(15)10(16)12(17)18-11/h8-17H,1-5H2/t8-,9-,10-,11-,12+/m1/s1
InChIKeyWLQSQFYYDAUINO-OOCWMUITSA-N
MW260.29 g/mol
LogP-0.44
Rot. Bonds2

About (2S,3R,4R,5S)-5-[(1S)-2-cyclohexylidene-1,2-dihydroxyethyl]oxolane-2,3,4-triol

(2S,3R,4R,5S)-5-[(1S)-2-cyclohexylidene-1,2-dihydroxyethyl]oxolane-2,3,4-triol (PubChem CID 69404647) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S,3R,4R,5S)-5-[(1S)-2-cyclohexylidene-1,2-dihydroxyethyl]oxolane-2,3,4-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-5-[(1S)-2-cyclohexylidene-1,2-dihydroxyethyl]oxolane-2,3,4-triol
PubChem CID69404647
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(2S,3R,4R,5S)-5-[(1S)-2-cyclohexylidene-1,2-dihydroxyethyl]oxolane-2,3,4-triol
SMILESOC(=C1CCCCC1)[C@@H](O)[C@H]1O[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H20O6/c13-7(6-4-2-1-3-5-6)8(14)11-9(15)10(16)12(17)18-11/h8-17H,1-5H2/t8-,9-,10-,11-,12+/m1/s1
InChIKeyWLQSQFYYDAUINO-OOCWMUITSA-N
XLogP-0.44
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-5-[(1S)-2-cyclohexylidene-1,2-dihydroxyethyl]oxolane-2,3,4-triol?
The IUPAC name of (2S,3R,4R,5S)-5-[(1S)-2-cyclohexylidene-1,2-dihydroxyethyl]oxolane-2,3,4-triol (CID 69404647) is (2S,3R,4R,5S)-5-[(1S)-2-cyclohexylidene-1,2-dihydroxyethyl]oxolane-2,3,4-triol.
What is the SMILES notation for (2S,3R,4R,5S)-5-[(1S)-2-cyclohexylidene-1,2-dihydroxyethyl]oxolane-2,3,4-triol?
The canonical SMILES for (2S,3R,4R,5S)-5-[(1S)-2-cyclohexylidene-1,2-dihydroxyethyl]oxolane-2,3,4-triol is OC(=C1CCCCC1)[C@@H](O)[C@H]1O[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S)-5-[(1S)-2-cyclohexylidene-1,2-dihydroxyethyl]oxolane-2,3,4-triol?
The InChIKey is WLQSQFYYDAUINO-OOCWMUITSA-N. The full InChI is InChI=1S/C12H20O6/c13-7(6-4-2-1-3-5-6)8(14)11-9(15)10(16)12(17)18-11/h8-17H,1-5H2/t8-,9-,10-,11-,12+/m1/s1.
What are the key properties of (2S,3R,4R,5S)-5-[(1S)-2-cyclohexylidene-1,2-dihydroxyethyl]oxolane-2,3,4-triol?
(2S,3R,4R,5S)-5-[(1S)-2-cyclohexylidene-1,2-dihydroxyethyl]oxolane-2,3,4-triol has a molecular weight of 260.29 g/mol, XLogP of -0.44, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-5-[(1S)-2-cyclohexylidene-1,2-dihydroxyethyl]oxolane-2,3,4-triol is sourced from PubChem (CID 69404647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).