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

C18H24O8 — CID 162971676

IUPAC[(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate
SMILESCC(=O)O[C@H]([C@H](C)OC(C)=O)[C@@H](CC=C[C@@H]1CC=CC(=O)O1)OC(C)=O
InChIInChI=1S/C18H24O8/c1-11(23-12(2)19)18(25-14(4)21)16(24-13(3)20)9-5-7-15-8-6-10-17(22)26-15/h5-7,10-11,15-16,18H,8-9H2,1-4H3/t11-,15+,16+,18+/m0/s1
InChIKeyMCXAMJAYXFXQPD-TWIYPKMFSA-N
MW368.38 g/mol
LogP1.62
Rot. Bonds8

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

[(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate (PubChem CID 162971676) has the molecular formula C18H24O8 and a molecular weight of 368.38 g/mol. Its IUPAC name is [(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate
PubChem CID162971676
Molecular FormulaC18H24O8
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Name[(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate
SMILESCC(=O)O[C@H]([C@H](C)OC(C)=O)[C@@H](CC=C[C@@H]1CC=CC(=O)O1)OC(C)=O
InChIInChI=1S/C18H24O8/c1-11(23-12(2)19)18(25-14(4)21)16(24-13(3)20)9-5-7-15-8-6-10-17(22)26-15/h5-7,10-11,15-16,18H,8-9H2,1-4H3/t11-,15+,16+,18+/m0/s1
InChIKeyMCXAMJAYXFXQPD-TWIYPKMFSA-N
XLogP1.62
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate?
The IUPAC name of [(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate (CID 162971676) is [(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate?
The canonical SMILES for [(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate is CC(=O)O[C@H]([C@H](C)OC(C)=O)[C@@H](CC=C[C@@H]1CC=CC(=O)O1)OC(C)=O.
What is the InChIKey of [(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate?
The InChIKey is MCXAMJAYXFXQPD-TWIYPKMFSA-N. The full InChI is InChI=1S/C18H24O8/c1-11(23-12(2)19)18(25-14(4)21)16(24-13(3)20)9-5-7-15-8-6-10-17(22)26-15/h5-7,10-11,15-16,18H,8-9H2,1-4H3/t11-,15+,16+,18+/m0/s1.
What are the key properties of [(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate?
[(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate has a molecular weight of 368.38 g/mol, XLogP of 1.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-3,4-diacetyloxy-7-[(2S)-6-oxo-2,3-dihydropyran-2-yl]hept-6-en-2-yl] acetate is sourced from PubChem (CID 162971676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).