[(2R,3S)-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate

C12H22O4 — CID 132581823

IUPAC[(2R,3S)-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C)(C)CCC[C@]1(C)O
InChIInChI=1S/C12H22O4/c1-9(13)15-8-10-12(4,14)7-5-6-11(2,3)16-10/h10,14H,5-8H2,1-4H3/t10-,12+/m1/s1
InChIKeyADOAUOLZJFDRJO-PWSUYJOCSA-N
MW230.30 g/mol
LogP1.65
Rot. Bonds2

About [(2R,3S)-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate

[(2R,3S)-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate (PubChem CID 132581823) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is [(2R,3S)-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S)-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate
PubChem CID132581823
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name[(2R,3S)-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C)(C)CCC[C@]1(C)O
InChIInChI=1S/C12H22O4/c1-9(13)15-8-10-12(4,14)7-5-6-11(2,3)16-10/h10,14H,5-8H2,1-4H3/t10-,12+/m1/s1
InChIKeyADOAUOLZJFDRJO-PWSUYJOCSA-N
XLogP1.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S)-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate (CID 132581823) is [(2R,3S)-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S)-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S)-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(C)(C)CCC[C@]1(C)O.
What is the InChIKey of [(2R,3S)-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate?
The InChIKey is ADOAUOLZJFDRJO-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H22O4/c1-9(13)15-8-10-12(4,14)7-5-6-11(2,3)16-10/h10,14H,5-8H2,1-4H3/t10-,12+/m1/s1.
What are the key properties of [(2R,3S)-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate?
[(2R,3S)-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate has a molecular weight of 230.30 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate is sourced from PubChem (CID 132581823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).