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

C20H30O6 — CID 11394474

IUPAC[(2S,8S)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate
SMILESCCCCCC[C@H](OC(C)=O)[C@@H]1CCC2=C(O1)[C@@H](OC(C)=O)CCC2=O
InChIInChI=1S/C20H30O6/c1-4-5-6-7-8-17(24-13(2)21)18-11-9-15-16(23)10-12-19(20(15)26-18)25-14(3)22/h17-19H,4-12H2,1-3H3/t17-,18-,19-/m0/s1
InChIKeyVHFSMUUDRAOURA-FHWLQOOXSA-N
MW366.45 g/mol
LogP3.62
Rot. Bonds8

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

[(2S,8S)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate (PubChem CID 11394474) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [(2S,8S)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate.

Molecular Properties

Compound Name[(2S,8S)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate
PubChem CID11394474
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[(2S,8S)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate
SMILESCCCCCC[C@H](OC(C)=O)[C@@H]1CCC2=C(O1)[C@@H](OC(C)=O)CCC2=O
InChIInChI=1S/C20H30O6/c1-4-5-6-7-8-17(24-13(2)21)18-11-9-15-16(23)10-12-19(20(15)26-18)25-14(3)22/h17-19H,4-12H2,1-3H3/t17-,18-,19-/m0/s1
InChIKeyVHFSMUUDRAOURA-FHWLQOOXSA-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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Related Compounds

Koninginin E
CID 11426065
koninginin B
CID 44559759
Ketodiol7
CID 139586781
(2S,8S)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
CID 11173595
8-Hydroxy-2-(1-hydroxyheptyl)-2,3,4,6,7,8-hexahydrochromen-5-one
CID 72956960
[(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate
CID 139585552
Koninginin R
CID 139591611
(2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione
CID 162984061
6-Decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione
CID 45359357
[(1S)-1-[(2S)-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate
CID 10913870
[(2S,4R,8R)-2-[(1S)-1-acetyloxyheptyl]-8-hydroxy-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate
CID 10948954
[(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-8-bromo-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate
CID 11729981

Frequently Asked Questions

What is the IUPAC name of [(2S,8S)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate?
The IUPAC name of [(2S,8S)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate (CID 11394474) is [(2S,8S)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate.
What is the SMILES notation for [(2S,8S)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate?
The canonical SMILES for [(2S,8S)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate is CCCCCC[C@H](OC(C)=O)[C@@H]1CCC2=C(O1)[C@@H](OC(C)=O)CCC2=O.
What is the InChIKey of [(2S,8S)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate?
The InChIKey is VHFSMUUDRAOURA-FHWLQOOXSA-N. The full InChI is InChI=1S/C20H30O6/c1-4-5-6-7-8-17(24-13(2)21)18-11-9-15-16(23)10-12-19(20(15)26-18)25-14(3)22/h17-19H,4-12H2,1-3H3/t17-,18-,19-/m0/s1.
What are the key properties of [(2S,8S)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate?
[(2S,8S)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-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,8S)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate is sourced from PubChem (CID 11394474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).