(2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid

C16H30O4 — CID 162397395

IUPAC(2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid
SMILESCC[C@H](C)C[C@H](C)[C@H](OC1CCCCO1)[C@@H](C)C(=O)O
InChIInChI=1S/C16H30O4/c1-5-11(2)10-12(3)15(13(4)16(17)18)20-14-8-6-7-9-19-14/h11-15H,5-10H2,1-4H3,(H,17,18)/t11-,12-,13+,14?,15-/m0/s1
InChIKeyAHUFORJRVPVHOY-WQKZHXONSA-N
MW286.41 g/mol
LogP3.69
Rot. Bonds8

About (2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid

(2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid (PubChem CID 162397395) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is (2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid.

Molecular Properties

Compound Name(2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid
PubChem CID162397395
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name(2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid
SMILESCC[C@H](C)C[C@H](C)[C@H](OC1CCCCO1)[C@@H](C)C(=O)O
InChIInChI=1S/C16H30O4/c1-5-11(2)10-12(3)15(13(4)16(17)18)20-14-8-6-7-9-19-14/h11-15H,5-10H2,1-4H3,(H,17,18)/t11-,12-,13+,14?,15-/m0/s1
InChIKeyAHUFORJRVPVHOY-WQKZHXONSA-N
XLogP3.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid?
The IUPAC name of (2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid (CID 162397395) is (2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid.
What is the SMILES notation for (2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid?
The canonical SMILES for (2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid is CC[C@H](C)C[C@H](C)[C@H](OC1CCCCO1)[C@@H](C)C(=O)O.
What is the InChIKey of (2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid?
The InChIKey is AHUFORJRVPVHOY-WQKZHXONSA-N. The full InChI is InChI=1S/C16H30O4/c1-5-11(2)10-12(3)15(13(4)16(17)18)20-14-8-6-7-9-19-14/h11-15H,5-10H2,1-4H3,(H,17,18)/t11-,12-,13+,14?,15-/m0/s1.
What are the key properties of (2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid?
(2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid has a molecular weight of 286.41 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,6S)-2,4,6-trimethyl-3-(oxan-2-yloxy)octanoic acid is sourced from PubChem (CID 162397395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).