(2S,3R,4S,5R,6R)-2-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C12H20O7 — CID 162996877

IUPAC(2S,3R,4S,5R,6R)-2-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](O[C@@H]2C=CCC[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H20O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-4-2-1-3-6(7)14/h2,4,6-17H,1,3,5H2/t6-,7+,8+,9-,10-,11+,12-/m0/s1
InChIKeyAEDRDGQOEJEODM-PCMHDCKPSA-N
MW276.28 g/mol
LogP-2.12
Rot. Bonds3

About (2S,3R,4S,5R,6R)-2-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162996877) has the molecular formula C12H20O7 and a molecular weight of 276.28 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162996877
Molecular FormulaC12H20O7
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name(2S,3R,4S,5R,6R)-2-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](O[C@@H]2C=CCC[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H20O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-4-2-1-3-6(7)14/h2,4,6-17H,1,3,5H2/t6-,7+,8+,9-,10-,11+,12-/m0/s1
InChIKeyAEDRDGQOEJEODM-PCMHDCKPSA-N
XLogP-2.12
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 5-2.12
H-Bond Donors ≤ 55
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,5R,6R)-2-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162996877) is (2S,3R,4S,5R,6R)-2-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@H](O[C@@H]2C=CCC[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is AEDRDGQOEJEODM-PCMHDCKPSA-N. The full InChI is InChI=1S/C12H20O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-4-2-1-3-6(7)14/h2,4,6-17H,1,3,5H2/t6-,7+,8+,9-,10-,11+,12-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 276.28 g/mol, XLogP of -2.12, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(1R,6S)-6-hydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162996877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).