[(1R,2R,3S)-1,2-diacetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate

C18H26O8 — CID 10474298

IUPAC[(1R,2R,3S)-1,2-diacetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate
SMILESCCCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C18H26O8/c1-5-6-8-14(23-11(2)19)17(24-12(3)20)18(25-13(4)21)15-9-7-10-16(22)26-15/h7,10,14-15,17-18H,5-6,8-9H2,1-4H3/t14-,15+,17+,18+/m0/s1
InChIKeyBRBSZFBUFZWHCT-BURFUSLBSA-N
MW370.40 g/mol
LogP1.84
Rot. Bonds9

About [(1R,2R,3S)-1,2-diacetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate

[(1R,2R,3S)-1,2-diacetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate (PubChem CID 10474298) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is [(1R,2R,3S)-1,2-diacetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S)-1,2-diacetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate
PubChem CID10474298
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name[(1R,2R,3S)-1,2-diacetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate
SMILESCCCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1CC=CC(=O)O1
InChIInChI=1S/C18H26O8/c1-5-6-8-14(23-11(2)19)17(24-12(3)20)18(25-13(4)21)15-9-7-10-16(22)26-15/h7,10,14-15,17-18H,5-6,8-9H2,1-4H3/t14-,15+,17+,18+/m0/s1
InChIKeyBRBSZFBUFZWHCT-BURFUSLBSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-1,2-diacetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate?
The IUPAC name of [(1R,2R,3S)-1,2-diacetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate (CID 10474298) is [(1R,2R,3S)-1,2-diacetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate.
What is the SMILES notation for [(1R,2R,3S)-1,2-diacetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate?
The canonical SMILES for [(1R,2R,3S)-1,2-diacetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate is CCCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1CC=CC(=O)O1.
What is the InChIKey of [(1R,2R,3S)-1,2-diacetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate?
The InChIKey is BRBSZFBUFZWHCT-BURFUSLBSA-N. The full InChI is InChI=1S/C18H26O8/c1-5-6-8-14(23-11(2)19)17(24-12(3)20)18(25-13(4)21)15-9-7-10-16(22)26-15/h7,10,14-15,17-18H,5-6,8-9H2,1-4H3/t14-,15+,17+,18+/m0/s1.
What are the key properties of [(1R,2R,3S)-1,2-diacetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate?
[(1R,2R,3S)-1,2-diacetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-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 [(1R,2R,3S)-1,2-diacetyloxy-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate is sourced from PubChem (CID 10474298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).