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

C15H24O7 — CID 58940396

IUPAC[(2S,4S,5R,6S,7S)-5,6-diacetyloxy-4,7-dimethyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O1
InChIInChI=1S/C15H24O7/c1-8-6-13(7-19-10(3)16)20-9(2)15(22-12(5)18)14(8)21-11(4)17/h8-9,13-15H,6-7H2,1-5H3/t8-,9-,13-,14+,15-/m0/s1
InChIKeySJTVLIMPHYPSBH-RKADHFOPSA-N
MW316.35 g/mol
LogP1.23
Rot. Bonds4

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

[(2S,4S,5R,6S,7S)-5,6-diacetyloxy-4,7-dimethyloxepan-2-yl]methyl acetate (PubChem CID 58940396) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is [(2S,4S,5R,6S,7S)-5,6-diacetyloxy-4,7-dimethyloxepan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4S,5R,6S,7S)-5,6-diacetyloxy-4,7-dimethyloxepan-2-yl]methyl acetate
PubChem CID58940396
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Name[(2S,4S,5R,6S,7S)-5,6-diacetyloxy-4,7-dimethyloxepan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O1
InChIInChI=1S/C15H24O7/c1-8-6-13(7-19-10(3)16)20-9(2)15(22-12(5)18)14(8)21-11(4)17/h8-9,13-15H,6-7H2,1-5H3/t8-,9-,13-,14+,15-/m0/s1
InChIKeySJTVLIMPHYPSBH-RKADHFOPSA-N
XLogP1.23
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.23
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

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CID 174020740
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CID 91063704
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CID 101085318
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CID 134834107
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CID 134975373
CID 134975373
CID 139060292
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CID 11000766
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CID 21681807
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CID 57648832
CID 57648832

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R,6S,7S)-5,6-diacetyloxy-4,7-dimethyloxepan-2-yl]methyl acetate?
The IUPAC name of [(2S,4S,5R,6S,7S)-5,6-diacetyloxy-4,7-dimethyloxepan-2-yl]methyl acetate (CID 58940396) is [(2S,4S,5R,6S,7S)-5,6-diacetyloxy-4,7-dimethyloxepan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4S,5R,6S,7S)-5,6-diacetyloxy-4,7-dimethyloxepan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4S,5R,6S,7S)-5,6-diacetyloxy-4,7-dimethyloxepan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O1.
What is the InChIKey of [(2S,4S,5R,6S,7S)-5,6-diacetyloxy-4,7-dimethyloxepan-2-yl]methyl acetate?
The InChIKey is SJTVLIMPHYPSBH-RKADHFOPSA-N. The full InChI is InChI=1S/C15H24O7/c1-8-6-13(7-19-10(3)16)20-9(2)15(22-12(5)18)14(8)21-11(4)17/h8-9,13-15H,6-7H2,1-5H3/t8-,9-,13-,14+,15-/m0/s1.
What are the key properties of [(2S,4S,5R,6S,7S)-5,6-diacetyloxy-4,7-dimethyloxepan-2-yl]methyl acetate?
[(2S,4S,5R,6S,7S)-5,6-diacetyloxy-4,7-dimethyloxepan-2-yl]methyl acetate has a molecular weight of 316.35 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R,6S,7S)-5,6-diacetyloxy-4,7-dimethyloxepan-2-yl]methyl acetate is sourced from PubChem (CID 58940396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).