2-[(2S,3R,6S)-3-hydroxy-2,4,6-trimethyloxan-3-yl]acetonitrile;methanol;propane

C14H29NO3 — CID 156853375

IUPAC2-[(2S,3R,6S)-3-hydroxy-2,4,6-trimethyloxan-3-yl]acetonitrile;methanol;propane
SMILESCC1C[C@H](C)O[C@@H](C)[C@@]1(O)CC#N.CCC.CO
InChIInChI=1S/C10H17NO2.C3H8.CH4O/c1-7-6-8(2)13-9(3)10(7,12)4-5-11;1-3-2;1-2/h7-9,12H,4,6H2,1-3H3;3H2,1-2H3;2H,1H3/t7?,8-,9-,10+;;/m0../s1
InChIKeyPVDQEGPIVDWSMU-NTXIQXPBSA-N
MW259.39 g/mol
LogP2.49
Rot. Bonds1

About 2-[(2S,3R,6S)-3-hydroxy-2,4,6-trimethyloxan-3-yl]acetonitrile;methanol;propane

2-[(2S,3R,6S)-3-hydroxy-2,4,6-trimethyloxan-3-yl]acetonitrile;methanol;propane (PubChem CID 156853375) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-[(2S,3R,6S)-3-hydroxy-2,4,6-trimethyloxan-3-yl]acetonitrile;methanol;propane.

Molecular Properties

Compound Name2-[(2S,3R,6S)-3-hydroxy-2,4,6-trimethyloxan-3-yl]acetonitrile;methanol;propane
PubChem CID156853375
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name2-[(2S,3R,6S)-3-hydroxy-2,4,6-trimethyloxan-3-yl]acetonitrile;methanol;propane
SMILESCC1C[C@H](C)O[C@@H](C)[C@@]1(O)CC#N.CCC.CO
InChIInChI=1S/C10H17NO2.C3H8.CH4O/c1-7-6-8(2)13-9(3)10(7,12)4-5-11;1-3-2;1-2/h7-9,12H,4,6H2,1-3H3;3H2,1-2H3;2H,1H3/t7?,8-,9-,10+;;/m0../s1
InChIKeyPVDQEGPIVDWSMU-NTXIQXPBSA-N
XLogP2.49
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,6S)-3-hydroxy-2,4,6-trimethyloxan-3-yl]acetonitrile;methanol;propane?
The IUPAC name of 2-[(2S,3R,6S)-3-hydroxy-2,4,6-trimethyloxan-3-yl]acetonitrile;methanol;propane (CID 156853375) is 2-[(2S,3R,6S)-3-hydroxy-2,4,6-trimethyloxan-3-yl]acetonitrile;methanol;propane.
What is the SMILES notation for 2-[(2S,3R,6S)-3-hydroxy-2,4,6-trimethyloxan-3-yl]acetonitrile;methanol;propane?
The canonical SMILES for 2-[(2S,3R,6S)-3-hydroxy-2,4,6-trimethyloxan-3-yl]acetonitrile;methanol;propane is CC1C[C@H](C)O[C@@H](C)[C@@]1(O)CC#N.CCC.CO.
What is the InChIKey of 2-[(2S,3R,6S)-3-hydroxy-2,4,6-trimethyloxan-3-yl]acetonitrile;methanol;propane?
The InChIKey is PVDQEGPIVDWSMU-NTXIQXPBSA-N. The full InChI is InChI=1S/C10H17NO2.C3H8.CH4O/c1-7-6-8(2)13-9(3)10(7,12)4-5-11;1-3-2;1-2/h7-9,12H,4,6H2,1-3H3;3H2,1-2H3;2H,1H3/t7?,8-,9-,10+;;/m0../s1.
What are the key properties of 2-[(2S,3R,6S)-3-hydroxy-2,4,6-trimethyloxan-3-yl]acetonitrile;methanol;propane?
2-[(2S,3R,6S)-3-hydroxy-2,4,6-trimethyloxan-3-yl]acetonitrile;methanol;propane has a molecular weight of 259.39 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,6S)-3-hydroxy-2,4,6-trimethyloxan-3-yl]acetonitrile;methanol;propane is sourced from PubChem (CID 156853375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).