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

C18H28O5 — CID 11834299

IUPAC[(2S,4R)-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate
SMILESCCCCCC[C@H](O)[C@@H]1C[C@@H](OC(C)=O)C2=C(CCCC2=O)O1
InChIInChI=1S/C18H28O5/c1-3-4-5-6-8-13(20)16-11-17(22-12(2)19)18-14(21)9-7-10-15(18)23-16/h13,16-17,20H,3-11H2,1-2H3/t13-,16-,17+/m0/s1
InChIKeyJESOFRMGVQXNLJ-RRQGHBQHSA-N
MW324.42 g/mol
LogP3.05
Rot. Bonds7

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

[(2S,4R)-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate (PubChem CID 11834299) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(2S,4R)-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4R)-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate
PubChem CID11834299
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name[(2S,4R)-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate
SMILESCCCCCC[C@H](O)[C@@H]1C[C@@H](OC(C)=O)C2=C(CCCC2=O)O1
InChIInChI=1S/C18H28O5/c1-3-4-5-6-8-13(20)16-11-17(22-12(2)19)18-14(21)9-7-10-15(18)23-16/h13,16-17,20H,3-11H2,1-2H3/t13-,16-,17+/m0/s1
InChIKeyJESOFRMGVQXNLJ-RRQGHBQHSA-N
XLogP3.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
The IUPAC name of [(2S,4R)-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate (CID 11834299) is [(2S,4R)-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate.
What is the SMILES notation for [(2S,4R)-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
The canonical SMILES for [(2S,4R)-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate is CCCCCC[C@H](O)[C@@H]1C[C@@H](OC(C)=O)C2=C(CCCC2=O)O1.
What is the InChIKey of [(2S,4R)-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
The InChIKey is JESOFRMGVQXNLJ-RRQGHBQHSA-N. The full InChI is InChI=1S/C18H28O5/c1-3-4-5-6-8-13(20)16-11-17(22-12(2)19)18-14(21)9-7-10-15(18)23-16/h13,16-17,20H,3-11H2,1-2H3/t13-,16-,17+/m0/s1.
What are the key properties of [(2S,4R)-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
[(2S,4R)-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate has a molecular weight of 324.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate is sourced from PubChem (CID 11834299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).