(2S,3R)-3-(methoxymethyl)-2-methyloxepan-3-ol

C9H18O3 — CID 11095117

IUPAC(2S,3R)-3-(methoxymethyl)-2-methyloxepan-3-ol
SMILESCOC[C@]1(O)CCCCO[C@H]1C
InChIInChI=1S/C9H18O3/c1-8-9(10,7-11-2)5-3-4-6-12-8/h8,10H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyWSOOLOHZBQWMCZ-DTWKUNHWSA-N
MW174.24 g/mol
LogP0.95
Rot. Bonds2

About (2S,3R)-3-(methoxymethyl)-2-methyloxepan-3-ol

(2S,3R)-3-(methoxymethyl)-2-methyloxepan-3-ol (PubChem CID 11095117) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (2S,3R)-3-(methoxymethyl)-2-methyloxepan-3-ol.

Molecular Properties

Compound Name(2S,3R)-3-(methoxymethyl)-2-methyloxepan-3-ol
PubChem CID11095117
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(2S,3R)-3-(methoxymethyl)-2-methyloxepan-3-ol
SMILESCOC[C@]1(O)CCCCO[C@H]1C
InChIInChI=1S/C9H18O3/c1-8-9(10,7-11-2)5-3-4-6-12-8/h8,10H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyWSOOLOHZBQWMCZ-DTWKUNHWSA-N
XLogP0.95
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(methoxymethyl)-2-methyloxepan-3-ol?
The IUPAC name of (2S,3R)-3-(methoxymethyl)-2-methyloxepan-3-ol (CID 11095117) is (2S,3R)-3-(methoxymethyl)-2-methyloxepan-3-ol.
What is the SMILES notation for (2S,3R)-3-(methoxymethyl)-2-methyloxepan-3-ol?
The canonical SMILES for (2S,3R)-3-(methoxymethyl)-2-methyloxepan-3-ol is COC[C@]1(O)CCCCO[C@H]1C.
What is the InChIKey of (2S,3R)-3-(methoxymethyl)-2-methyloxepan-3-ol?
The InChIKey is WSOOLOHZBQWMCZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H18O3/c1-8-9(10,7-11-2)5-3-4-6-12-8/h8,10H,3-7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (2S,3R)-3-(methoxymethyl)-2-methyloxepan-3-ol?
(2S,3R)-3-(methoxymethyl)-2-methyloxepan-3-ol has a molecular weight of 174.24 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(methoxymethyl)-2-methyloxepan-3-ol is sourced from PubChem (CID 11095117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).