[(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate

C22H32O8 — CID 14314230

IUPAC[(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate
SMILESCCCCCC[C@H](OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)C2=C(O1)[C@H](OC(C)=O)CCC2=O
InChIInChI=1S/C22H32O8/c1-5-6-7-8-9-17(27-13(2)23)19-12-20(29-15(4)25)21-16(26)10-11-18(22(21)30-19)28-14(3)24/h17-20H,5-12H2,1-4H3/t17-,18+,19-,20+/m0/s1
InChIKeyDVYVBZOIEXCJRU-ZGXWSNOMSA-N
MW424.49 g/mol
LogP3.16
Rot. Bonds9

About [(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate

[(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate (PubChem CID 14314230) has the molecular formula C22H32O8 and a molecular weight of 424.49 g/mol. Its IUPAC name is [(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate
PubChem CID14314230
Molecular FormulaC22H32O8
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Name[(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate
SMILESCCCCCC[C@H](OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)C2=C(O1)[C@H](OC(C)=O)CCC2=O
InChIInChI=1S/C22H32O8/c1-5-6-7-8-9-17(27-13(2)23)19-12-20(29-15(4)25)21-16(26)10-11-18(22(21)30-19)28-14(3)24/h17-20H,5-12H2,1-4H3/t17-,18+,19-,20+/m0/s1
InChIKeyDVYVBZOIEXCJRU-ZGXWSNOMSA-N
XLogP3.16
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate?
The IUPAC name of [(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate (CID 14314230) is [(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate.
What is the SMILES notation for [(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate?
The canonical SMILES for [(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate is CCCCCC[C@H](OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)C2=C(O1)[C@H](OC(C)=O)CCC2=O.
What is the InChIKey of [(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate?
The InChIKey is DVYVBZOIEXCJRU-ZGXWSNOMSA-N. The full InChI is InChI=1S/C22H32O8/c1-5-6-7-8-9-17(27-13(2)23)19-12-20(29-15(4)25)21-16(26)10-11-18(22(21)30-19)28-14(3)24/h17-20H,5-12H2,1-4H3/t17-,18+,19-,20+/m0/s1.
What are the key properties of [(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate?
[(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate has a molecular weight of 424.49 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate is sourced from PubChem (CID 14314230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).