(1R,2S,3S,6R)-6-ethoxy-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

C9H16O5 — CID 164671102

IUPAC(1R,2S,3S,6R)-6-ethoxy-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESCCO[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O5/c1-2-14-6-3-5(4-10)7(11)9(13)8(6)12/h3,6-13H,2,4H2,1H3/t6-,7+,8+,9+/m1/s1
InChIKeyZLDIIAIPTMRUIQ-XGEHTFHBSA-N
MW204.22 g/mol
LogP-1.59
Rot. Bonds3

About (1R,2S,3S,6R)-6-ethoxy-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

(1R,2S,3S,6R)-6-ethoxy-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 164671102) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (1R,2S,3S,6R)-6-ethoxy-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3S,6R)-6-ethoxy-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID164671102
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(1R,2S,3S,6R)-6-ethoxy-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESCCO[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O5/c1-2-14-6-3-5(4-10)7(11)9(13)8(6)12/h3,6-13H,2,4H2,1H3/t6-,7+,8+,9+/m1/s1
InChIKeyZLDIIAIPTMRUIQ-XGEHTFHBSA-N
XLogP-1.59
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (1R,2S,3S,6R)-6-ethoxy-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1R,2S,3S,6R)-6-ethoxy-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 164671102) is (1R,2S,3S,6R)-6-ethoxy-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1R,2S,3S,6R)-6-ethoxy-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1R,2S,3S,6R)-6-ethoxy-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is CCO[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3S,6R)-6-ethoxy-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is ZLDIIAIPTMRUIQ-XGEHTFHBSA-N. The full InChI is InChI=1S/C9H16O5/c1-2-14-6-3-5(4-10)7(11)9(13)8(6)12/h3,6-13H,2,4H2,1H3/t6-,7+,8+,9+/m1/s1.
What are the key properties of (1R,2S,3S,6R)-6-ethoxy-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
(1R,2S,3S,6R)-6-ethoxy-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 204.22 g/mol, XLogP of -1.59, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R)-6-ethoxy-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 164671102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).