[(4R,5S,7S)-4,5,6-triacetyloxy-7-methyloxepan-3-yl] acetate

C15H22O9 — CID 134834107

IUPAC[(4R,5S,7S)-4,5,6-triacetyloxy-7-methyloxepan-3-yl] acetate
SMILESCC(=O)OC1CO[C@@H](C)C(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H22O9/c1-7-13(22-9(3)17)15(24-11(5)19)14(23-10(4)18)12(6-20-7)21-8(2)16/h7,12-15H,6H2,1-5H3/t7-,12?,13?,14+,15-/m0/s1
InChIKeyKTPKANUSWCMHSD-BSSYTIKRSA-N
MW346.33 g/mol
LogP0.13
Rot. Bonds4

About [(4R,5S,7S)-4,5,6-triacetyloxy-7-methyloxepan-3-yl] acetate

[(4R,5S,7S)-4,5,6-triacetyloxy-7-methyloxepan-3-yl] acetate (PubChem CID 134834107) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is [(4R,5S,7S)-4,5,6-triacetyloxy-7-methyloxepan-3-yl] acetate.

Molecular Properties

Compound Name[(4R,5S,7S)-4,5,6-triacetyloxy-7-methyloxepan-3-yl] acetate
PubChem CID134834107
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name[(4R,5S,7S)-4,5,6-triacetyloxy-7-methyloxepan-3-yl] acetate
SMILESCC(=O)OC1CO[C@@H](C)C(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H22O9/c1-7-13(22-9(3)17)15(24-11(5)19)14(23-10(4)18)12(6-20-7)21-8(2)16/h7,12-15H,6H2,1-5H3/t7-,12?,13?,14+,15-/m0/s1
InChIKeyKTPKANUSWCMHSD-BSSYTIKRSA-N
XLogP0.13
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(4R,5S,7S)-4,5,6-triacetyloxy-7-methyloxepan-3-yl] acetate?
The IUPAC name of [(4R,5S,7S)-4,5,6-triacetyloxy-7-methyloxepan-3-yl] acetate (CID 134834107) is [(4R,5S,7S)-4,5,6-triacetyloxy-7-methyloxepan-3-yl] acetate.
What is the SMILES notation for [(4R,5S,7S)-4,5,6-triacetyloxy-7-methyloxepan-3-yl] acetate?
The canonical SMILES for [(4R,5S,7S)-4,5,6-triacetyloxy-7-methyloxepan-3-yl] acetate is CC(=O)OC1CO[C@@H](C)C(OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(4R,5S,7S)-4,5,6-triacetyloxy-7-methyloxepan-3-yl] acetate?
The InChIKey is KTPKANUSWCMHSD-BSSYTIKRSA-N. The full InChI is InChI=1S/C15H22O9/c1-7-13(22-9(3)17)15(24-11(5)19)14(23-10(4)18)12(6-20-7)21-8(2)16/h7,12-15H,6H2,1-5H3/t7-,12?,13?,14+,15-/m0/s1.
What are the key properties of [(4R,5S,7S)-4,5,6-triacetyloxy-7-methyloxepan-3-yl] acetate?
[(4R,5S,7S)-4,5,6-triacetyloxy-7-methyloxepan-3-yl] acetate has a molecular weight of 346.33 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,7S)-4,5,6-triacetyloxy-7-methyloxepan-3-yl] acetate is sourced from PubChem (CID 134834107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).