(1S)-1-[(1R)-1-amino-3-cyclohexyl-1-hydroxypropyl]cyclohexane-1,2-diol

C15H29NO3 — CID 67824085

IUPAC(1S)-1-[(1R)-1-amino-3-cyclohexyl-1-hydroxypropyl]cyclohexane-1,2-diol
SMILESN[C@@](O)(CCC1CCCCC1)[C@]1(O)CCCCC1O
InChIInChI=1S/C15H29NO3/c16-15(19,11-9-12-6-2-1-3-7-12)14(18)10-5-4-8-13(14)17/h12-13,17-19H,1-11,16H2/t13?,14-,15+/m0/s1
InChIKeyXEIGECYLXGUHHF-NOYMGPGASA-N
MW271.40 g/mol
LogP1.66
Rot. Bonds4

About (1S)-1-[(1R)-1-amino-3-cyclohexyl-1-hydroxypropyl]cyclohexane-1,2-diol

(1S)-1-[(1R)-1-amino-3-cyclohexyl-1-hydroxypropyl]cyclohexane-1,2-diol (PubChem CID 67824085) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is (1S)-1-[(1R)-1-amino-3-cyclohexyl-1-hydroxypropyl]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(1R)-1-amino-3-cyclohexyl-1-hydroxypropyl]cyclohexane-1,2-diol
PubChem CID67824085
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name(1S)-1-[(1R)-1-amino-3-cyclohexyl-1-hydroxypropyl]cyclohexane-1,2-diol
SMILESN[C@@](O)(CCC1CCCCC1)[C@]1(O)CCCCC1O
InChIInChI=1S/C15H29NO3/c16-15(19,11-9-12-6-2-1-3-7-12)14(18)10-5-4-8-13(14)17/h12-13,17-19H,1-11,16H2/t13?,14-,15+/m0/s1
InChIKeyXEIGECYLXGUHHF-NOYMGPGASA-N
XLogP1.66
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R)-1-amino-3-cyclohexyl-1-hydroxypropyl]cyclohexane-1,2-diol?
The IUPAC name of (1S)-1-[(1R)-1-amino-3-cyclohexyl-1-hydroxypropyl]cyclohexane-1,2-diol (CID 67824085) is (1S)-1-[(1R)-1-amino-3-cyclohexyl-1-hydroxypropyl]cyclohexane-1,2-diol.
What is the SMILES notation for (1S)-1-[(1R)-1-amino-3-cyclohexyl-1-hydroxypropyl]cyclohexane-1,2-diol?
The canonical SMILES for (1S)-1-[(1R)-1-amino-3-cyclohexyl-1-hydroxypropyl]cyclohexane-1,2-diol is N[C@@](O)(CCC1CCCCC1)[C@]1(O)CCCCC1O.
What is the InChIKey of (1S)-1-[(1R)-1-amino-3-cyclohexyl-1-hydroxypropyl]cyclohexane-1,2-diol?
The InChIKey is XEIGECYLXGUHHF-NOYMGPGASA-N. The full InChI is InChI=1S/C15H29NO3/c16-15(19,11-9-12-6-2-1-3-7-12)14(18)10-5-4-8-13(14)17/h12-13,17-19H,1-11,16H2/t13?,14-,15+/m0/s1.
What are the key properties of (1S)-1-[(1R)-1-amino-3-cyclohexyl-1-hydroxypropyl]cyclohexane-1,2-diol?
(1S)-1-[(1R)-1-amino-3-cyclohexyl-1-hydroxypropyl]cyclohexane-1,2-diol has a molecular weight of 271.40 g/mol, XLogP of 1.66, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R)-1-amino-3-cyclohexyl-1-hydroxypropyl]cyclohexane-1,2-diol is sourced from PubChem (CID 67824085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).