[(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate

C14H24O6 — CID 101085318

IUPAC[(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C)(C)[C@H](OC(C)=O)CC[C@]1(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/t11-,12-,14+/m1/s1
InChIKeyHZBDWMGHDSNZHQ-BZPMIXESSA-N
MW288.34 g/mol
LogP1.19
Rot. Bonds3

About [(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate

[(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate (PubChem CID 101085318) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate
PubChem CID101085318
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name[(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C)(C)[C@H](OC(C)=O)CC[C@]1(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/t11-,12-,14+/m1/s1
InChIKeyHZBDWMGHDSNZHQ-BZPMIXESSA-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

Analyze [(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-2-[(3S,4R)-4-ethyl-6,6-dimethyldioxan-3-yl]-2-hydroxyethyl] acetate
CID 56673705
[(2S,3R)-3-hydroxy-3-methyloxepan-2-yl]methyl acetate
CID 10910582
[(2R)-2-hydroxy-2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate
CID 11118336
[(1R,3S,4S,6S,8S,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] 2,2-dimethylpropanoate
CID 11414555
[(2S)-2-[(2S,5R)-5-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]-2-methyloxolan-2-yl]-2-hydroxyethyl] acetate
CID 12014898
[(2S)-2-hydroxy-2-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate
CID 12014899
[(2R)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate
CID 12014901
[(2S)-2-hydroxy-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethyl] acetate
CID 12014902
[(2R)-2-[(2R,7R)-7-[(2R)-1-acetyloxy-2-hydroxypropan-2-yl]oxepan-2-yl]-2-hydroxypropyl] acetate
CID 102088666
[(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate
CID 102511853
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,4-dimethylheptyl] acetate
CID 123766298
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-2,3,4-trimethylheptyl] acetate
CID 123960321

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate (CID 101085318) is [(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(C)(C)[C@H](OC(C)=O)CC[C@]1(C)O.
What is the InChIKey of [(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate?
The InChIKey is HZBDWMGHDSNZHQ-BZPMIXESSA-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/t11-,12-,14+/m1/s1.
What are the key properties of [(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate?
[(2R,3S,6R)-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 [(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate is sourced from PubChem (CID 101085318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).