[(2R,4R,6S)-4,6-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] acetate

C18H26O8 — CID 162988652

IUPAC[(2R,4R,6S)-4,6-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] acetate
SMILESCC(=O)O[C@H](C[C@@H](C[C@@H](C)OC(C)=O)OC(C)=O)C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C18H26O8/c1-11(23-12(2)19)8-16(24-13(3)20)10-17(25-14(4)21)9-15-6-5-7-18(22)26-15/h5,7,11,15-17H,6,8-10H2,1-4H3/t11-,15-,16-,17+/m1/s1
InChIKeyITYAANUIYPQQJM-AHBIMHKDSA-N
MW370.40 g/mol
LogP1.84
Rot. Bonds9

About [(2R,4R,6S)-4,6-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] acetate

[(2R,4R,6S)-4,6-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] acetate (PubChem CID 162988652) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is [(2R,4R,6S)-4,6-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4R,6S)-4,6-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] acetate
PubChem CID162988652
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name[(2R,4R,6S)-4,6-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] acetate
SMILESCC(=O)O[C@H](C[C@@H](C[C@@H](C)OC(C)=O)OC(C)=O)C[C@H]1CC=CC(=O)O1
InChIInChI=1S/C18H26O8/c1-11(23-12(2)19)8-16(24-13(3)20)10-17(25-14(4)21)9-15-6-5-7-18(22)26-15/h5,7,11,15-17H,6,8-10H2,1-4H3/t11-,15-,16-,17+/m1/s1
InChIKeyITYAANUIYPQQJM-AHBIMHKDSA-N
XLogP1.84
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,4R,6S)-4,6-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,6S)-4,6-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] acetate?
The IUPAC name of [(2R,4R,6S)-4,6-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] acetate (CID 162988652) is [(2R,4R,6S)-4,6-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] acetate.
What is the SMILES notation for [(2R,4R,6S)-4,6-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] acetate?
The canonical SMILES for [(2R,4R,6S)-4,6-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] acetate is CC(=O)O[C@H](C[C@@H](C[C@@H](C)OC(C)=O)OC(C)=O)C[C@H]1CC=CC(=O)O1.
What is the InChIKey of [(2R,4R,6S)-4,6-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] acetate?
The InChIKey is ITYAANUIYPQQJM-AHBIMHKDSA-N. The full InChI is InChI=1S/C18H26O8/c1-11(23-12(2)19)8-16(24-13(3)20)10-17(25-14(4)21)9-15-6-5-7-18(22)26-15/h5,7,11,15-17H,6,8-10H2,1-4H3/t11-,15-,16-,17+/m1/s1.
What are the key properties of [(2R,4R,6S)-4,6-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] acetate?
[(2R,4R,6S)-4,6-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] acetate has a molecular weight of 370.40 g/mol, XLogP of 1.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,6S)-4,6-diacetyloxy-7-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-2-yl] acetate is sourced from PubChem (CID 162988652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).