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

C18H28O6 — CID 11046077

IUPAC[(1S)-1-[(2S,4R,8R)-4,8-dihydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate
SMILESCCCCCC[C@H](OC(C)=O)[C@@H]1C[C@@H](O)C2=C(O1)[C@H](O)CCC2=O
InChIInChI=1S/C18H28O6/c1-3-4-5-6-7-15(23-11(2)19)16-10-14(22)17-12(20)8-9-13(21)18(17)24-16/h13-16,21-22H,3-10H2,1-2H3/t13-,14-,15+,16+/m1/s1
InChIKeyIQJNEUHAOSRWQP-WCVJEAGWSA-N
MW340.42 g/mol
LogP2.02
Rot. Bonds7

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

[(1S)-1-[(2S,4R,8R)-4,8-dihydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate (PubChem CID 11046077) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is [(1S)-1-[(2S,4R,8R)-4,8-dihydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2S,4R,8R)-4,8-dihydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate
PubChem CID11046077
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name[(1S)-1-[(2S,4R,8R)-4,8-dihydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate
SMILESCCCCCC[C@H](OC(C)=O)[C@@H]1C[C@@H](O)C2=C(O1)[C@H](O)CCC2=O
InChIInChI=1S/C18H28O6/c1-3-4-5-6-7-15(23-11(2)19)16-10-14(22)17-12(20)8-9-13(21)18(17)24-16/h13-16,21-22H,3-10H2,1-2H3/t13-,14-,15+,16+/m1/s1
InChIKeyIQJNEUHAOSRWQP-WCVJEAGWSA-N
XLogP2.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[(2S,8R)-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate
CID 51693805
1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate
CID 163063085
[(1R)-1-[(2R,5S)-5-[(1S)-1-acetyloxy-15-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]pentadecyl]oxolan-2-yl]tridecyl] acetate
CID 71615173
[(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate
CID 44575948
[(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate
CID 10747732
[(1R)-1-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate
CID 10443772
methyl 7-[2-[(1S)-1-acetyloxyoctyl]-4-oxo-1,3-thiazolidin-3-yl]heptanoate
CID 88833645
[(1R,6S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-6-yl] acetate
CID 10372891
[(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate
CID 102055325
1-acetyloxytetradecyl acetate
CID 88785738
[(1R)-1-[(4S,5R)-2-oxo-4-[tri(propan-2-yl)silyloxymethyl]-1,3-oxazolidin-5-yl]pentadecyl] acetate
CID 46702991
1-(1,3-dioxolan-2-yl)pentyl acetate
CID 10058668

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,4R,8R)-4,8-dihydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate?
The IUPAC name of [(1S)-1-[(2S,4R,8R)-4,8-dihydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate (CID 11046077) is [(1S)-1-[(2S,4R,8R)-4,8-dihydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate.
What is the SMILES notation for [(1S)-1-[(2S,4R,8R)-4,8-dihydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate?
The canonical SMILES for [(1S)-1-[(2S,4R,8R)-4,8-dihydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate is CCCCCC[C@H](OC(C)=O)[C@@H]1C[C@@H](O)C2=C(O1)[C@H](O)CCC2=O.
What is the InChIKey of [(1S)-1-[(2S,4R,8R)-4,8-dihydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate?
The InChIKey is IQJNEUHAOSRWQP-WCVJEAGWSA-N. The full InChI is InChI=1S/C18H28O6/c1-3-4-5-6-7-15(23-11(2)19)16-10-14(22)17-12(20)8-9-13(21)18(17)24-16/h13-16,21-22H,3-10H2,1-2H3/t13-,14-,15+,16+/m1/s1.
What are the key properties of [(1S)-1-[(2S,4R,8R)-4,8-dihydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate?
[(1S)-1-[(2S,4R,8R)-4,8-dihydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate has a molecular weight of 340.42 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,4R,8R)-4,8-dihydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate is sourced from PubChem (CID 11046077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).