(6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl)methyl acetate

C14H24O6 — CID 5255955

IUPAC(6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(C)(C)C(OC(C)=O)CCC1(C)O
InChIInChI=1S/C14H24O6/c1-9(15)18-8-12-14(5,17)7-6-11(19-10(2)16)13(3,4)20-12/h11-12,17H,6-8H2,1-5H3
InChIKeyHZBDWMGHDSNZHQ-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.19
Rot. Bonds3

About (6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl)methyl acetate

(6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl)methyl acetate (PubChem CID 5255955) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is (6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl)methyl acetate.

Molecular Properties

Compound Name(6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl)methyl acetate
PubChem CID5255955
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name(6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(C)(C)C(OC(C)=O)CCC1(C)O
InChIInChI=1S/C14H24O6/c1-9(15)18-8-12-14(5,17)7-6-11(19-10(2)16)13(3,4)20-12/h11-12,17H,6-8H2,1-5H3
InChIKeyHZBDWMGHDSNZHQ-UHFFFAOYSA-N
XLogP1.19
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl)methyl acetate?
The IUPAC name of (6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl)methyl acetate (CID 5255955) is (6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl)methyl acetate.
What is the SMILES notation for (6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl)methyl acetate?
The canonical SMILES for (6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl)methyl acetate is CC(=O)OCC1OC(C)(C)C(OC(C)=O)CCC1(C)O.
What is the InChIKey of (6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl)methyl acetate?
The InChIKey is HZBDWMGHDSNZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-9(15)18-8-12-14(5,17)7-6-11(19-10(2)16)13(3,4)20-12/h11-12,17H,6-8H2,1-5H3.
What are the key properties of (6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl)methyl acetate?
(6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl)methyl acetate has a molecular weight of 288.34 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl)methyl acetate is sourced from PubChem (CID 5255955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).