[(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate

C16H26O7 — CID 58940381

IUPAC[(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C16H26O7/c1-8-9(2)15(22-12(5)18)16(23-13(6)19)10(3)21-14(8)7-20-11(4)17/h8-10,14-16H,7H2,1-6H3/t8-,9-,10-,14+,15+,16-/m0/s1
InChIKeyFFFXDDVMXLGQCE-KLRNGOMUSA-N
MW330.38 g/mol
LogP1.47
Rot. Bonds4

About [(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate

[(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate (PubChem CID 58940381) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate
PubChem CID58940381
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name[(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C16H26O7/c1-8-9(2)15(22-12(5)18)16(23-13(6)19)10(3)21-14(8)7-20-11(4)17/h8-10,14-16H,7H2,1-6H3/t8-,9-,10-,14+,15+,16-/m0/s1
InChIKeyFFFXDDVMXLGQCE-KLRNGOMUSA-N
XLogP1.47
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate (CID 58940381) is [(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate?
The InChIKey is FFFXDDVMXLGQCE-KLRNGOMUSA-N. The full InChI is InChI=1S/C16H26O7/c1-8-9(2)15(22-12(5)18)16(23-13(6)19)10(3)21-14(8)7-20-11(4)17/h8-10,14-16H,7H2,1-6H3/t8-,9-,10-,14+,15+,16-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate?
[(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate has a molecular weight of 330.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S,7S)-5,6-diacetyloxy-3,4,7-trimethyloxepan-2-yl]methyl acetate is sourced from PubChem (CID 58940381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).