(5,6-diacetyloxy-3-methyl-7-propyloxepan-4-yl) acetate

C16H26O7 — CID 90821702

IUPAC(5,6-diacetyloxy-3-methyl-7-propyloxepan-4-yl) acetate
SMILESCCCC1OCC(C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H26O7/c1-6-7-13-15(22-11(4)18)16(23-12(5)19)14(21-10(3)17)9(2)8-20-13/h9,13-16H,6-8H2,1-5H3
InChIKeyNIHAYTKPUUOWOK-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.62
Rot. Bonds5

About (5,6-diacetyloxy-3-methyl-7-propyloxepan-4-yl) acetate

(5,6-diacetyloxy-3-methyl-7-propyloxepan-4-yl) acetate (PubChem CID 90821702) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is (5,6-diacetyloxy-3-methyl-7-propyloxepan-4-yl) acetate.

Molecular Properties

Compound Name(5,6-diacetyloxy-3-methyl-7-propyloxepan-4-yl) acetate
PubChem CID90821702
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name(5,6-diacetyloxy-3-methyl-7-propyloxepan-4-yl) acetate
SMILESCCCC1OCC(C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H26O7/c1-6-7-13-15(22-11(4)18)16(23-12(5)19)14(21-10(3)17)9(2)8-20-13/h9,13-16H,6-8H2,1-5H3
InChIKeyNIHAYTKPUUOWOK-UHFFFAOYSA-N
XLogP1.62
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[3,4,5-Triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 58743771
[(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate
CID 166912396
[(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate
CID 91063704
[(2R,3S,6R)-6-acetyloxy-3-hydroxy-3,7,7-trimethyloxepan-2-yl]methyl acetate
CID 101085318
[(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
(1s*,2r*,3s*,4s*)-2,3,4-Triacetoxycyclooctan-1-ylmethyl acetate
CID 139060292
[(2R,3S,6R)-6-acetyloxy-3-fluoro-3,7,7-trimethyloxepan-2-yl]methyl acetate
CID 11000766
1,3,5,6-Heptanetetrol, 2-methyl-, tetraacetate
CID 538194
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-7,7-dimethyloctyl] acetate
CID 56616718
(4,6,7,9-Tetraacetyloxy-5-propyldecan-2-yl) acetate
CID 57648832
[(2S,5R,6S,7S)-5,6-diacetyloxy-7-methyloxepan-2-yl]methyl acetate
CID 58940328
[(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate
CID 58940381

Frequently Asked Questions

What is the IUPAC name of (5,6-diacetyloxy-3-methyl-7-propyloxepan-4-yl) acetate?
The IUPAC name of (5,6-diacetyloxy-3-methyl-7-propyloxepan-4-yl) acetate (CID 90821702) is (5,6-diacetyloxy-3-methyl-7-propyloxepan-4-yl) acetate.
What is the SMILES notation for (5,6-diacetyloxy-3-methyl-7-propyloxepan-4-yl) acetate?
The canonical SMILES for (5,6-diacetyloxy-3-methyl-7-propyloxepan-4-yl) acetate is CCCC1OCC(C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (5,6-diacetyloxy-3-methyl-7-propyloxepan-4-yl) acetate?
The InChIKey is NIHAYTKPUUOWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7/c1-6-7-13-15(22-11(4)18)16(23-12(5)19)14(21-10(3)17)9(2)8-20-13/h9,13-16H,6-8H2,1-5H3.
What are the key properties of (5,6-diacetyloxy-3-methyl-7-propyloxepan-4-yl) acetate?
(5,6-diacetyloxy-3-methyl-7-propyloxepan-4-yl) acetate has a molecular weight of 330.38 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-diacetyloxy-3-methyl-7-propyloxepan-4-yl) acetate is sourced from PubChem (CID 90821702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).