(3R,4S)-2,4-dimethyl-3-[[(2S)-2H-pyran-2-yl]oxy]heptan-1-ol

C14H24O3 — CID 70392937

IUPAC(3R,4S)-2,4-dimethyl-3-[[(2S)-2H-pyran-2-yl]oxy]heptan-1-ol
SMILESCCC[C@H](C)[C@@H](O[C@H]1C=CC=CO1)C(C)CO
InChIInChI=1S/C14H24O3/c1-4-7-11(2)14(12(3)10-15)17-13-8-5-6-9-16-13/h5-6,8-9,11-15H,4,7,10H2,1-3H3/t11-,12?,13-,14+/m0/s1
InChIKeyFIKZALUTOVBJBI-FUDCBSFHSA-N
MW240.34 g/mol
LogP2.86
Rot. Bonds7

About (3R,4S)-2,4-dimethyl-3-[[(2S)-2H-pyran-2-yl]oxy]heptan-1-ol

(3R,4S)-2,4-dimethyl-3-[[(2S)-2H-pyran-2-yl]oxy]heptan-1-ol (PubChem CID 70392937) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (3R,4S)-2,4-dimethyl-3-[[(2S)-2H-pyran-2-yl]oxy]heptan-1-ol.

Molecular Properties

Compound Name(3R,4S)-2,4-dimethyl-3-[[(2S)-2H-pyran-2-yl]oxy]heptan-1-ol
PubChem CID70392937
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(3R,4S)-2,4-dimethyl-3-[[(2S)-2H-pyran-2-yl]oxy]heptan-1-ol
SMILESCCC[C@H](C)[C@@H](O[C@H]1C=CC=CO1)C(C)CO
InChIInChI=1S/C14H24O3/c1-4-7-11(2)14(12(3)10-15)17-13-8-5-6-9-16-13/h5-6,8-9,11-15H,4,7,10H2,1-3H3/t11-,12?,13-,14+/m0/s1
InChIKeyFIKZALUTOVBJBI-FUDCBSFHSA-N
XLogP2.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2,4-dimethyl-3-[[(2S)-2H-pyran-2-yl]oxy]heptan-1-ol?
The IUPAC name of (3R,4S)-2,4-dimethyl-3-[[(2S)-2H-pyran-2-yl]oxy]heptan-1-ol (CID 70392937) is (3R,4S)-2,4-dimethyl-3-[[(2S)-2H-pyran-2-yl]oxy]heptan-1-ol.
What is the SMILES notation for (3R,4S)-2,4-dimethyl-3-[[(2S)-2H-pyran-2-yl]oxy]heptan-1-ol?
The canonical SMILES for (3R,4S)-2,4-dimethyl-3-[[(2S)-2H-pyran-2-yl]oxy]heptan-1-ol is CCC[C@H](C)[C@@H](O[C@H]1C=CC=CO1)C(C)CO.
What is the InChIKey of (3R,4S)-2,4-dimethyl-3-[[(2S)-2H-pyran-2-yl]oxy]heptan-1-ol?
The InChIKey is FIKZALUTOVBJBI-FUDCBSFHSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-7-11(2)14(12(3)10-15)17-13-8-5-6-9-16-13/h5-6,8-9,11-15H,4,7,10H2,1-3H3/t11-,12?,13-,14+/m0/s1.
What are the key properties of (3R,4S)-2,4-dimethyl-3-[[(2S)-2H-pyran-2-yl]oxy]heptan-1-ol?
(3R,4S)-2,4-dimethyl-3-[[(2S)-2H-pyran-2-yl]oxy]heptan-1-ol has a molecular weight of 240.34 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2,4-dimethyl-3-[[(2S)-2H-pyran-2-yl]oxy]heptan-1-ol is sourced from PubChem (CID 70392937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).