[(2S,3R)-3-hydroxy-3-methyloxepan-2-yl]methyl acetate

C10H18O4 — CID 10910582

IUPAC[(2S,3R)-3-hydroxy-3-methyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OCCCC[C@@]1(C)O
InChIInChI=1S/C10H18O4/c1-8(11)14-7-9-10(2,12)5-3-4-6-13-9/h9,12H,3-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyGEQGYDOTZRMOSL-VHSXEESVSA-N
MW202.25 g/mol
LogP0.87
Rot. Bonds2

About [(2S,3R)-3-hydroxy-3-methyloxepan-2-yl]methyl acetate

[(2S,3R)-3-hydroxy-3-methyloxepan-2-yl]methyl acetate (PubChem CID 10910582) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-3-methyloxepan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxy-3-methyloxepan-2-yl]methyl acetate
PubChem CID10910582
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name[(2S,3R)-3-hydroxy-3-methyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OCCCC[C@@]1(C)O
InChIInChI=1S/C10H18O4/c1-8(11)14-7-9-10(2,12)5-3-4-6-13-9/h9,12H,3-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyGEQGYDOTZRMOSL-VHSXEESVSA-N
XLogP0.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-3-methyloxepan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R)-3-hydroxy-3-methyloxepan-2-yl]methyl acetate (CID 10910582) is [(2S,3R)-3-hydroxy-3-methyloxepan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R)-3-hydroxy-3-methyloxepan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R)-3-hydroxy-3-methyloxepan-2-yl]methyl acetate is CC(=O)OC[C@@H]1OCCCC[C@@]1(C)O.
What is the InChIKey of [(2S,3R)-3-hydroxy-3-methyloxepan-2-yl]methyl acetate?
The InChIKey is GEQGYDOTZRMOSL-VHSXEESVSA-N. The full InChI is InChI=1S/C10H18O4/c1-8(11)14-7-9-10(2,12)5-3-4-6-13-9/h9,12H,3-7H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of [(2S,3R)-3-hydroxy-3-methyloxepan-2-yl]methyl acetate?
[(2S,3R)-3-hydroxy-3-methyloxepan-2-yl]methyl acetate has a molecular weight of 202.25 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-hydroxy-3-methyloxepan-2-yl]methyl acetate is sourced from PubChem (CID 10910582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).