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

C15H29NO3 — CID 71573725

IUPAC(1S,2S,3S,6R)-4-methyl-6-(octylamino)cyclohex-4-ene-1,2,3-triol
SMILESCCCCCCCCN[C@@H]1C=C(C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-16-12-10-11(2)13(17)15(19)14(12)18/h10,12-19H,3-9H2,1-2H3/t12-,13+,14+,15+/m1/s1
InChIKeyBMEFRIKNKKWYQM-QPSCCSFWSA-N
MW271.40 g/mol
LogP1.35
Rot. Bonds8

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

(1S,2S,3S,6R)-4-methyl-6-(octylamino)cyclohex-4-ene-1,2,3-triol (PubChem CID 71573725) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is (1S,2S,3S,6R)-4-methyl-6-(octylamino)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3S,6R)-4-methyl-6-(octylamino)cyclohex-4-ene-1,2,3-triol
PubChem CID71573725
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name(1S,2S,3S,6R)-4-methyl-6-(octylamino)cyclohex-4-ene-1,2,3-triol
SMILESCCCCCCCCN[C@@H]1C=C(C)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-16-12-10-11(2)13(17)15(19)14(12)18/h10,12-19H,3-9H2,1-2H3/t12-,13+,14+,15+/m1/s1
InChIKeyBMEFRIKNKKWYQM-QPSCCSFWSA-N
XLogP1.35
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-4-methyl-6-(octylamino)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2S,3S,6R)-4-methyl-6-(octylamino)cyclohex-4-ene-1,2,3-triol (CID 71573725) is (1S,2S,3S,6R)-4-methyl-6-(octylamino)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2S,3S,6R)-4-methyl-6-(octylamino)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2S,3S,6R)-4-methyl-6-(octylamino)cyclohex-4-ene-1,2,3-triol is CCCCCCCCN[C@@H]1C=C(C)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3S,6R)-4-methyl-6-(octylamino)cyclohex-4-ene-1,2,3-triol?
The InChIKey is BMEFRIKNKKWYQM-QPSCCSFWSA-N. The full InChI is InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-16-12-10-11(2)13(17)15(19)14(12)18/h10,12-19H,3-9H2,1-2H3/t12-,13+,14+,15+/m1/s1.
What are the key properties of (1S,2S,3S,6R)-4-methyl-6-(octylamino)cyclohex-4-ene-1,2,3-triol?
(1S,2S,3S,6R)-4-methyl-6-(octylamino)cyclohex-4-ene-1,2,3-triol has a molecular weight of 271.40 g/mol, XLogP of 1.35, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R)-4-methyl-6-(octylamino)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 71573725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).