(4S,6S,7R)-3-ethyl-4-(2-hydroxyethyl)octane-1,6,7-triol

C12H26O4 — CID 173122486

IUPAC(4S,6S,7R)-3-ethyl-4-(2-hydroxyethyl)octane-1,6,7-triol
SMILESCCC(CCO)C(CCO)C[C@H](O)[C@@H](C)O
InChIInChI=1S/C12H26O4/c1-3-10(4-6-13)11(5-7-14)8-12(16)9(2)15/h9-16H,3-8H2,1-2H3/t9-,10?,11?,12+/m1/s1
InChIKeyRHLIGWPOBWZOOD-YYJSSNLHSA-N
MW234.34 g/mol
LogP0.53
Rot. Bonds9

About (4S,6S,7R)-3-ethyl-4-(2-hydroxyethyl)octane-1,6,7-triol

(4S,6S,7R)-3-ethyl-4-(2-hydroxyethyl)octane-1,6,7-triol (PubChem CID 173122486) has the molecular formula C12H26O4 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4S,6S,7R)-3-ethyl-4-(2-hydroxyethyl)octane-1,6,7-triol.

Molecular Properties

Compound Name(4S,6S,7R)-3-ethyl-4-(2-hydroxyethyl)octane-1,6,7-triol
PubChem CID173122486
Molecular FormulaC12H26O4
Molecular Weight234.34 g/mol
Exact Mass234.18
IUPAC Name(4S,6S,7R)-3-ethyl-4-(2-hydroxyethyl)octane-1,6,7-triol
SMILESCCC(CCO)C(CCO)C[C@H](O)[C@@H](C)O
InChIInChI=1S/C12H26O4/c1-3-10(4-6-13)11(5-7-14)8-12(16)9(2)15/h9-16H,3-8H2,1-2H3/t9-,10?,11?,12+/m1/s1
InChIKeyRHLIGWPOBWZOOD-YYJSSNLHSA-N
XLogP0.53
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethylhexane-1,3-diol
CID 57229845
2-ethyl-3-(2-hydroxyethyl)pentane-1,5-diol
CID 90222237
3-amino-4-ethylhexan-1-ol
CID 17039430
(2S,3S)-2-ethylbutane-1,3-diol
CID 87152899
(2R,3R)-2-ethylbutane-1,3-diol
CID 130733536
4-ethyloctane-1,3-diol
CID 57022453
2-amino-3-ethylpentane-1,5-diol;4-aminoheptane-3,5-diol
CID 159063171
4-amino-3-(2-methylpropyl)hexan-1-ol
CID 66089146
5-ethylnonane-2,3-diol
CID 87935287
3-methylhexane-1,4,5-triol
CID 90439662
5-ethylheptane-2,4-diol
CID 87867419
2-ethyl-3-methylhexane-1,5-diol
CID 137353593

Frequently Asked Questions

What is the IUPAC name of (4S,6S,7R)-3-ethyl-4-(2-hydroxyethyl)octane-1,6,7-triol?
The IUPAC name of (4S,6S,7R)-3-ethyl-4-(2-hydroxyethyl)octane-1,6,7-triol (CID 173122486) is (4S,6S,7R)-3-ethyl-4-(2-hydroxyethyl)octane-1,6,7-triol.
What is the SMILES notation for (4S,6S,7R)-3-ethyl-4-(2-hydroxyethyl)octane-1,6,7-triol?
The canonical SMILES for (4S,6S,7R)-3-ethyl-4-(2-hydroxyethyl)octane-1,6,7-triol is CCC(CCO)C(CCO)C[C@H](O)[C@@H](C)O.
What is the InChIKey of (4S,6S,7R)-3-ethyl-4-(2-hydroxyethyl)octane-1,6,7-triol?
The InChIKey is RHLIGWPOBWZOOD-YYJSSNLHSA-N. The full InChI is InChI=1S/C12H26O4/c1-3-10(4-6-13)11(5-7-14)8-12(16)9(2)15/h9-16H,3-8H2,1-2H3/t9-,10?,11?,12+/m1/s1.
What are the key properties of (4S,6S,7R)-3-ethyl-4-(2-hydroxyethyl)octane-1,6,7-triol?
(4S,6S,7R)-3-ethyl-4-(2-hydroxyethyl)octane-1,6,7-triol has a molecular weight of 234.34 g/mol, XLogP of 0.53, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,7R)-3-ethyl-4-(2-hydroxyethyl)octane-1,6,7-triol is sourced from PubChem (CID 173122486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).