(3S,4R)-3-(2-methylpropyl)oxan-4-ol

C9H18O2 — CID 124680895

IUPAC(3S,4R)-3-(2-methylpropyl)oxan-4-ol
SMILESCC(C)C[C@H]1COCC[C@H]1O
InChIInChI=1S/C9H18O2/c1-7(2)5-8-6-11-4-3-9(8)10/h7-10H,3-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyNQUVYJCQYSHIJD-DTWKUNHWSA-N
MW158.24 g/mol
LogP1.43
Rot. Bonds2

About (3S,4R)-3-(2-methylpropyl)oxan-4-ol

(3S,4R)-3-(2-methylpropyl)oxan-4-ol (PubChem CID 124680895) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (3S,4R)-3-(2-methylpropyl)oxan-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-(2-methylpropyl)oxan-4-ol
PubChem CID124680895
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(3S,4R)-3-(2-methylpropyl)oxan-4-ol
SMILESCC(C)C[C@H]1COCC[C@H]1O
InChIInChI=1S/C9H18O2/c1-7(2)5-8-6-11-4-3-9(8)10/h7-10H,3-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyNQUVYJCQYSHIJD-DTWKUNHWSA-N
XLogP1.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-hydroxy-2-methylpropyl)oxan-4-ol
CID 106471163
N-methyl-3-(2-methylpropyl)oxan-4-amine
CID 106469078
3-(2-hydroxyethyl)oxan-4-ol
CID 58654187
3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxan-4-ol
CID 106471105
3-(2-hydroxy-2-methylbutyl)oxan-4-ol
CID 106471090
2-chloro-N-[3-(2-methylpropyl)oxan-4-yl]acetamide
CID 146098263
3-pent-3-ynyloxan-4-ol
CID 106471270
3-[(dipropylamino)methyl]oxan-4-ol
CID 103061158
1-[(4-hydroxyoxan-3-yl)methyl]pyrrolidine-3,4-diol
CID 106674242
3-[(4-ethylpiperazin-1-yl)methyl]oxan-4-ol
CID 103061129
3-[[2,2-dimethylpropyl(methyl)amino]methyl]oxan-4-ol
CID 103061455
3-(3-methoxy-3-methylbutyl)oxan-4-ol
CID 106471274

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(2-methylpropyl)oxan-4-ol?
The IUPAC name of (3S,4R)-3-(2-methylpropyl)oxan-4-ol (CID 124680895) is (3S,4R)-3-(2-methylpropyl)oxan-4-ol.
What is the SMILES notation for (3S,4R)-3-(2-methylpropyl)oxan-4-ol?
The canonical SMILES for (3S,4R)-3-(2-methylpropyl)oxan-4-ol is CC(C)C[C@H]1COCC[C@H]1O.
What is the InChIKey of (3S,4R)-3-(2-methylpropyl)oxan-4-ol?
The InChIKey is NQUVYJCQYSHIJD-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H18O2/c1-7(2)5-8-6-11-4-3-9(8)10/h7-10H,3-6H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (3S,4R)-3-(2-methylpropyl)oxan-4-ol?
(3S,4R)-3-(2-methylpropyl)oxan-4-ol has a molecular weight of 158.24 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(2-methylpropyl)oxan-4-ol is sourced from PubChem (CID 124680895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).