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

C11H21NO4 — CID 154572783

IUPAC(1S,2S,3S,6R)-6-(butylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21NO4/c1-2-3-4-12-8-5-7(6-13)9(14)11(16)10(8)15/h5,8-16H,2-4,6H2,1H3/t8-,9+,10+,11+/m1/s1
InChIKeyLIHFRDUKHROKTG-RCWTZXSCSA-N
MW231.29 g/mol
LogP-1.24
Rot. Bonds5

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

(1S,2S,3S,6R)-6-(butylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 154572783) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (1S,2S,3S,6R)-6-(butylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3S,6R)-6-(butylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID154572783
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(1S,2S,3S,6R)-6-(butylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILESCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21NO4/c1-2-3-4-12-8-5-7(6-13)9(14)11(16)10(8)15/h5,8-16H,2-4,6H2,1H3/t8-,9+,10+,11+/m1/s1
InChIKeyLIHFRDUKHROKTG-RCWTZXSCSA-N
XLogP-1.24
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 5-1.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(butylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2S,3S,6R)-6-(butylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 154572783) is (1S,2S,3S,6R)-6-(butylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2S,3S,6R)-6-(butylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2S,3S,6R)-6-(butylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is CCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3S,6R)-6-(butylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is LIHFRDUKHROKTG-RCWTZXSCSA-N. The full InChI is InChI=1S/C11H21NO4/c1-2-3-4-12-8-5-7(6-13)9(14)11(16)10(8)15/h5,8-16H,2-4,6H2,1H3/t8-,9+,10+,11+/m1/s1.
What are the key properties of (1S,2S,3S,6R)-6-(butylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?
(1S,2S,3S,6R)-6-(butylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 231.29 g/mol, XLogP of -1.24, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R)-6-(butylamino)-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 154572783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).