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

C20H29BrO6 — CID 11729981

IUPAC[(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-8-bromo-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(Br)CCC2=O
InChIInChI=1S/C20H29BrO6/c1-4-5-6-7-8-16(25-12(2)22)17-11-18(26-13(3)23)19-15(24)10-9-14(21)20(19)27-17/h14,16-18H,4-11H2,1-3H3/t14?,16-,17-,18+/m0/s1
InChIKeyZQTPLPVNYDPGDG-ASDXVTRWSA-N
MW445.35 g/mol
LogP3.99
Rot. Bonds8

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

[(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-8-bromo-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate (PubChem CID 11729981) has the molecular formula C20H29BrO6 and a molecular weight of 445.35 g/mol. Its IUPAC name is [(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-8-bromo-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-8-bromo-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate
PubChem CID11729981
Molecular FormulaC20H29BrO6
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC Name[(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-8-bromo-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(Br)CCC2=O
InChIInChI=1S/C20H29BrO6/c1-4-5-6-7-8-16(25-12(2)22)17-11-18(26-13(3)23)19-15(24)10-9-14(21)20(19)27-17/h14,16-18H,4-11H2,1-3H3/t14?,16-,17-,18+/m0/s1
InChIKeyZQTPLPVNYDPGDG-ASDXVTRWSA-N
XLogP3.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R)-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate
CID 11834299
[(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate
CID 12971672
[(2S,4R,8R)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate
CID 14314230
[(2S,4R,8S)-4-acetyloxy-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate
CID 23244771
[(2S,8R)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate
CID 11245530
[(2S,8S)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate
CID 11394474

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-8-bromo-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
The IUPAC name of [(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-8-bromo-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate (CID 11729981) is [(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-8-bromo-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate.
What is the SMILES notation for [(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-8-bromo-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
The canonical SMILES for [(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-8-bromo-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(Br)CCC2=O.
What is the InChIKey of [(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-8-bromo-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
The InChIKey is ZQTPLPVNYDPGDG-ASDXVTRWSA-N. The full InChI is InChI=1S/C20H29BrO6/c1-4-5-6-7-8-16(25-12(2)22)17-11-18(26-13(3)23)19-15(24)10-9-14(21)20(19)27-17/h14,16-18H,4-11H2,1-3H3/t14?,16-,17-,18+/m0/s1.
What are the key properties of [(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-8-bromo-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
[(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-8-bromo-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate has a molecular weight of 445.35 g/mol, XLogP of 3.99, 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]-8-bromo-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate is sourced from PubChem (CID 11729981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).