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

C18H28O5 — CID 51693805

IUPAC[(1S)-1-[(2S,8R)-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate
SMILESCCCCCC[C@H](OC(C)=O)[C@@H]1CCC2=C(O1)[C@H](O)CCC2=O
InChIInChI=1S/C18H28O5/c1-3-4-5-6-7-16(22-12(2)19)17-11-8-13-14(20)9-10-15(21)18(13)23-17/h15-17,21H,3-11H2,1-2H3/t15-,16+,17+/m1/s1
InChIKeySFLFFEIPNRVHIL-IKGGRYGDSA-N
MW324.42 g/mol
LogP3.05
Rot. Bonds7

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

[(1S)-1-[(2S,8R)-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate (PubChem CID 51693805) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(1S)-1-[(2S,8R)-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2S,8R)-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate
PubChem CID51693805
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name[(1S)-1-[(2S,8R)-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate
SMILESCCCCCC[C@H](OC(C)=O)[C@@H]1CCC2=C(O1)[C@H](O)CCC2=O
InChIInChI=1S/C18H28O5/c1-3-4-5-6-7-16(22-12(2)19)17-11-8-13-14(20)9-10-15(21)18(13)23-17/h15-17,21H,3-11H2,1-2H3/t15-,16+,17+/m1/s1
InChIKeySFLFFEIPNRVHIL-IKGGRYGDSA-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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Related Compounds

[(1S)-1-[(2S,4R,8R)-4,8-dihydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate
CID 11046077
(2S,7R)-7-hydroxy-2-[(E)-oct-1-enyl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 46833711
[(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
1-[5-[1-acetyloxy-13-(2-methyl-5-oxo-2H-furan-4-yl)tridecyl]oxolan-2-yl]tridecyl acetate
CID 163063085
(2S,6R)-6-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
CID 101103432
[(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate
CID 102055325
[(1S)-2-hydroxy-1-[(2R)-5-oxooxolan-2-yl]ethyl] tetradecanoate
CID 10522262
[(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-[(2S)-3,3-dimethyloxiran-2-yl]heptyl] acetate
CID 10443772
[(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,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
(5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-one
CID 139039707

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,8R)-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate?
The IUPAC name of [(1S)-1-[(2S,8R)-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate (CID 51693805) is [(1S)-1-[(2S,8R)-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate.
What is the SMILES notation for [(1S)-1-[(2S,8R)-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate?
The canonical SMILES for [(1S)-1-[(2S,8R)-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate is CCCCCC[C@H](OC(C)=O)[C@@H]1CCC2=C(O1)[C@H](O)CCC2=O.
What is the InChIKey of [(1S)-1-[(2S,8R)-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate?
The InChIKey is SFLFFEIPNRVHIL-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H28O5/c1-3-4-5-6-7-16(22-12(2)19)17-11-8-13-14(20)9-10-15(21)18(13)23-17/h15-17,21H,3-11H2,1-2H3/t15-,16+,17+/m1/s1.
What are the key properties of [(1S)-1-[(2S,8R)-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate?
[(1S)-1-[(2S,8R)-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] 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 [(1S)-1-[(2S,8R)-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate is sourced from PubChem (CID 51693805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).