(2S,3R,4S,5S)-2,3,5-trimethyl-6-(propan-2-ylamino)hexane-1,4-diol

C12H27NO2 — CID 166863957

IUPAC(2S,3R,4S,5S)-2,3,5-trimethyl-6-(propan-2-ylamino)hexane-1,4-diol
SMILESCC(C)NC[C@H](C)[C@@H](O)[C@H](C)[C@H](C)CO
InChIInChI=1S/C12H27NO2/c1-8(2)13-6-9(3)12(15)11(5)10(4)7-14/h8-15H,6-7H2,1-5H3/t9-,10+,11+,12+/m0/s1
InChIKeyNGYZGVJBBBYCFH-IRCOFANPSA-N
MW217.35 g/mol
LogP1.25
Rot. Bonds7

About (2S,3R,4S,5S)-2,3,5-trimethyl-6-(propan-2-ylamino)hexane-1,4-diol

(2S,3R,4S,5S)-2,3,5-trimethyl-6-(propan-2-ylamino)hexane-1,4-diol (PubChem CID 166863957) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2,3,5-trimethyl-6-(propan-2-ylamino)hexane-1,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2,3,5-trimethyl-6-(propan-2-ylamino)hexane-1,4-diol
PubChem CID166863957
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name(2S,3R,4S,5S)-2,3,5-trimethyl-6-(propan-2-ylamino)hexane-1,4-diol
SMILESCC(C)NC[C@H](C)[C@@H](O)[C@H](C)[C@H](C)CO
InChIInChI=1S/C12H27NO2/c1-8(2)13-6-9(3)12(15)11(5)10(4)7-14/h8-15H,6-7H2,1-5H3/t9-,10+,11+,12+/m0/s1
InChIKeyNGYZGVJBBBYCFH-IRCOFANPSA-N
XLogP1.25
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2,3,5-trimethyl-6-(propan-2-ylamino)hexane-1,4-diol?
The IUPAC name of (2S,3R,4S,5S)-2,3,5-trimethyl-6-(propan-2-ylamino)hexane-1,4-diol (CID 166863957) is (2S,3R,4S,5S)-2,3,5-trimethyl-6-(propan-2-ylamino)hexane-1,4-diol.
What is the SMILES notation for (2S,3R,4S,5S)-2,3,5-trimethyl-6-(propan-2-ylamino)hexane-1,4-diol?
The canonical SMILES for (2S,3R,4S,5S)-2,3,5-trimethyl-6-(propan-2-ylamino)hexane-1,4-diol is CC(C)NC[C@H](C)[C@@H](O)[C@H](C)[C@H](C)CO.
What is the InChIKey of (2S,3R,4S,5S)-2,3,5-trimethyl-6-(propan-2-ylamino)hexane-1,4-diol?
The InChIKey is NGYZGVJBBBYCFH-IRCOFANPSA-N. The full InChI is InChI=1S/C12H27NO2/c1-8(2)13-6-9(3)12(15)11(5)10(4)7-14/h8-15H,6-7H2,1-5H3/t9-,10+,11+,12+/m0/s1.
What are the key properties of (2S,3R,4S,5S)-2,3,5-trimethyl-6-(propan-2-ylamino)hexane-1,4-diol?
(2S,3R,4S,5S)-2,3,5-trimethyl-6-(propan-2-ylamino)hexane-1,4-diol has a molecular weight of 217.35 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2,3,5-trimethyl-6-(propan-2-ylamino)hexane-1,4-diol is sourced from PubChem (CID 166863957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).