(2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol

C15H31NO2 — CID 15042536

IUPAC(2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol
SMILESCC(C)CC[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C15H31NO2/c1-11(2)8-9-14(17)15(18)13(16)10-12-6-4-3-5-7-12/h11-15,17-18H,3-10,16H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyHQLYPJUDLQZXRG-SOUVJXGZSA-N
MW257.42 g/mol
LogP2.44
Rot. Bonds7

About (2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol

(2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol (PubChem CID 15042536) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is (2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol
PubChem CID15042536
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name(2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol
SMILESCC(C)CC[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1
InChIInChI=1S/C15H31NO2/c1-11(2)8-9-14(17)15(18)13(16)10-12-6-4-3-5-7-12/h11-15,17-18H,3-10,16H2,1-2H3/t13-,14-,15+/m0/s1
InChIKeyHQLYPJUDLQZXRG-SOUVJXGZSA-N
XLogP2.44
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol?
The IUPAC name of (2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol (CID 15042536) is (2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol.
What is the SMILES notation for (2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol?
The canonical SMILES for (2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol is CC(C)CC[C@H](O)[C@H](O)[C@@H](N)CC1CCCCC1.
What is the InChIKey of (2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol?
The InChIKey is HQLYPJUDLQZXRG-SOUVJXGZSA-N. The full InChI is InChI=1S/C15H31NO2/c1-11(2)8-9-14(17)15(18)13(16)10-12-6-4-3-5-7-12/h11-15,17-18H,3-10,16H2,1-2H3/t13-,14-,15+/m0/s1.
What are the key properties of (2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol?
(2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol has a molecular weight of 257.42 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol is sourced from PubChem (CID 15042536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).