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

C20H30O6 — CID 12971672

IUPAC[(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-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(CCCC2=O)O1
InChIInChI=1S/C20H30O6/c1-4-5-6-7-10-16(24-13(2)21)18-12-19(25-14(3)22)20-15(23)9-8-11-17(20)26-18/h16,18-19H,4-12H2,1-3H3/t16-,18-,19+/m0/s1
InChIKeyRSWBEXZGBXZZFT-YTQUADARSA-N
MW366.45 g/mol
LogP3.62
Rot. Bonds8

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

[(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate (PubChem CID 12971672) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate
PubChem CID12971672
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-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(CCCC2=O)O1
InChIInChI=1S/C20H30O6/c1-4-5-6-7-10-16(24-13(2)21)18-12-19(25-14(3)22)20-15(23)9-8-11-17(20)26-18/h16,18-19H,4-12H2,1-3H3/t16-,18-,19+/m0/s1
InChIKeyRSWBEXZGBXZZFT-YTQUADARSA-N
XLogP3.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
The IUPAC name of [(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate (CID 12971672) is [(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate.
What is the SMILES notation for [(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
The canonical SMILES for [(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-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(CCCC2=O)O1.
What is the InChIKey of [(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
The InChIKey is RSWBEXZGBXZZFT-YTQUADARSA-N. The full InChI is InChI=1S/C20H30O6/c1-4-5-6-7-10-16(24-13(2)21)18-12-19(25-14(3)22)20-15(23)9-8-11-17(20)26-18/h16,18-19H,4-12H2,1-3H3/t16-,18-,19+/m0/s1.
What are the key properties of [(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
[(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate has a molecular weight of 366.45 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate is sourced from PubChem (CID 12971672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).