(1S,3R,4S,5R,6R,7S)-7-(butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol

C11H21NO4 — CID 45483515

IUPAC(1S,3R,4S,5R,6R,7S)-7-(butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol
SMILESCCCCN[C@@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C11H21NO4/c1-2-3-4-12-8-7-10(15)9(14)6(5-13)16-11(7)8/h6-15H,2-5H2,1H3/t6-,7-,8+,9-,10-,11+/m1/s1
InChIKeyKNQLJVWKKYEBCU-PMXSCFQLSA-N
MW231.29 g/mol
LogP-1.14
Rot. Bonds5

About (1S,3R,4S,5R,6R,7S)-7-(butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol

(1S,3R,4S,5R,6R,7S)-7-(butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol (PubChem CID 45483515) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (1S,3R,4S,5R,6R,7S)-7-(butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol.

Molecular Properties

Compound Name(1S,3R,4S,5R,6R,7S)-7-(butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol
PubChem CID45483515
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(1S,3R,4S,5R,6R,7S)-7-(butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol
SMILESCCCCN[C@@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C11H21NO4/c1-2-3-4-12-8-7-10(15)9(14)6(5-13)16-11(7)8/h6-15H,2-5H2,1H3/t6-,7-,8+,9-,10-,11+/m1/s1
InChIKeyKNQLJVWKKYEBCU-PMXSCFQLSA-N
XLogP-1.14
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R,6R,7S)-7-(butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol?
The IUPAC name of (1S,3R,4S,5R,6R,7S)-7-(butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol (CID 45483515) is (1S,3R,4S,5R,6R,7S)-7-(butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol.
What is the SMILES notation for (1S,3R,4S,5R,6R,7S)-7-(butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol?
The canonical SMILES for (1S,3R,4S,5R,6R,7S)-7-(butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol is CCCCN[C@@H]1[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]12.
What is the InChIKey of (1S,3R,4S,5R,6R,7S)-7-(butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol?
The InChIKey is KNQLJVWKKYEBCU-PMXSCFQLSA-N. The full InChI is InChI=1S/C11H21NO4/c1-2-3-4-12-8-7-10(15)9(14)6(5-13)16-11(7)8/h6-15H,2-5H2,1H3/t6-,7-,8+,9-,10-,11+/m1/s1.
What are the key properties of (1S,3R,4S,5R,6R,7S)-7-(butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol?
(1S,3R,4S,5R,6R,7S)-7-(butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol has a molecular weight of 231.29 g/mol, XLogP of -1.14, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5R,6R,7S)-7-(butylamino)-3-(hydroxymethyl)-2-oxabicyclo[4.1.0]heptane-4,5-diol is sourced from PubChem (CID 45483515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).