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

C12H23NO3 — CID 127034625

IUPAC(1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol
SMILESCCC(CC)CN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H23NO3/c1-3-8(4-2)7-13-9-5-6-10(14)12(16)11(9)15/h5-6,8-16H,3-4,7H2,1-2H3/t9-,10+,11+,12+/m1/s1
InChIKeyKKFFEPJZGNPRRN-RHYQMDGZSA-N
MW229.32 g/mol
LogP0.03
Rot. Bonds5

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

(1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol (PubChem CID 127034625) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol
PubChem CID127034625
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol
SMILESCCC(CC)CN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H23NO3/c1-3-8(4-2)7-13-9-5-6-10(14)12(16)11(9)15/h5-6,8-16H,3-4,7H2,1-2H3/t9-,10+,11+,12+/m1/s1
InChIKeyKKFFEPJZGNPRRN-RHYQMDGZSA-N
XLogP0.03
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol (CID 127034625) is (1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol is CCC(CC)CN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol?
The InChIKey is KKFFEPJZGNPRRN-RHYQMDGZSA-N. The full InChI is InChI=1S/C12H23NO3/c1-3-8(4-2)7-13-9-5-6-10(14)12(16)11(9)15/h5-6,8-16H,3-4,7H2,1-2H3/t9-,10+,11+,12+/m1/s1.
What are the key properties of (1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol?
(1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol has a molecular weight of 229.32 g/mol, XLogP of 0.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 127034625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).