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

C20H30O7 — CID 10948954

IUPAC[(2S,4R,8R)-2-[(1S)-1-acetyloxyheptyl]-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate
SMILESCCCCCC[C@H](OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)C2=C(O1)[C@H](O)CCC2=O
InChIInChI=1S/C20H30O7/c1-4-5-6-7-8-16(25-12(2)21)17-11-18(26-13(3)22)19-14(23)9-10-15(24)20(19)27-17/h15-18,24H,4-11H2,1-3H3/t15-,16+,17+,18-/m1/s1
InChIKeyPOXAISUELDLKHG-VSZNYVQBSA-N
MW382.45 g/mol
LogP2.59
Rot. Bonds8

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

[(2S,4R,8R)-2-[(1S)-1-acetyloxyheptyl]-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate (PubChem CID 10948954) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is [(2S,4R,8R)-2-[(1S)-1-acetyloxyheptyl]-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,8R)-2-[(1S)-1-acetyloxyheptyl]-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate
PubChem CID10948954
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name[(2S,4R,8R)-2-[(1S)-1-acetyloxyheptyl]-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate
SMILESCCCCCC[C@H](OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)C2=C(O1)[C@H](O)CCC2=O
InChIInChI=1S/C20H30O7/c1-4-5-6-7-8-16(25-12(2)21)17-11-18(26-13(3)22)19-14(23)9-10-15(24)20(19)27-17/h15-18,24H,4-11H2,1-3H3/t15-,16+,17+,18-/m1/s1
InChIKeyPOXAISUELDLKHG-VSZNYVQBSA-N
XLogP2.59
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,8R)-2-[(1S)-1-acetyloxyheptyl]-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
The IUPAC name of [(2S,4R,8R)-2-[(1S)-1-acetyloxyheptyl]-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate (CID 10948954) is [(2S,4R,8R)-2-[(1S)-1-acetyloxyheptyl]-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate.
What is the SMILES notation for [(2S,4R,8R)-2-[(1S)-1-acetyloxyheptyl]-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
The canonical SMILES for [(2S,4R,8R)-2-[(1S)-1-acetyloxyheptyl]-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate is CCCCCC[C@H](OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)C2=C(O1)[C@H](O)CCC2=O.
What is the InChIKey of [(2S,4R,8R)-2-[(1S)-1-acetyloxyheptyl]-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
The InChIKey is POXAISUELDLKHG-VSZNYVQBSA-N. The full InChI is InChI=1S/C20H30O7/c1-4-5-6-7-8-16(25-12(2)21)17-11-18(26-13(3)22)19-14(23)9-10-15(24)20(19)27-17/h15-18,24H,4-11H2,1-3H3/t15-,16+,17+,18-/m1/s1.
What are the key properties of [(2S,4R,8R)-2-[(1S)-1-acetyloxyheptyl]-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
[(2S,4R,8R)-2-[(1S)-1-acetyloxyheptyl]-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate has a molecular weight of 382.45 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,8R)-2-[(1S)-1-acetyloxyheptyl]-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate is sourced from PubChem (CID 10948954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).