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

C18H28O4 — CID 10913870

IUPAC[(1S)-1-[(2S)-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate
SMILESCCCCCC[C@H](OC(C)=O)[C@@H]1CCC2=C(CCCC2=O)O1
InChIInChI=1S/C18H28O4/c1-3-4-5-6-9-17(21-13(2)19)18-12-11-14-15(20)8-7-10-16(14)22-18/h17-18H,3-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyNIIVUPKBUJKFAD-ROUUACIJSA-N
MW308.42 g/mol
LogP4.07
Rot. Bonds7

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

[(1S)-1-[(2S)-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate (PubChem CID 10913870) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is [(1S)-1-[(2S)-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2S)-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate
PubChem CID10913870
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name[(1S)-1-[(2S)-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate
SMILESCCCCCC[C@H](OC(C)=O)[C@@H]1CCC2=C(CCCC2=O)O1
InChIInChI=1S/C18H28O4/c1-3-4-5-6-9-17(21-13(2)19)18-12-11-14-15(20)8-7-10-16(14)22-18/h17-18H,3-12H2,1-2H3/t17-,18-/m0/s1
InChIKeyNIIVUPKBUJKFAD-ROUUACIJSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

Koninginin K
CID 139585662
(2S)-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
CID 10999998
[(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
2,3,4,6,7,8-Hexahydro-2-methyl-5H-1-benzopyran-5-one
CID 11105719
Propan-2-yl 6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate
CID 167147145
[(3S,4S)-3-acetyloxy-1-(6-oxocyclohexen-1-yl)decan-4-yl] acetate
CID 10882693
[(2S,8R)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate
CID 11245530
[(2S)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-6-yl] acetate
CID 11291531
[(2S,8S)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-8-yl] acetate
CID 11394474
Methyl 7-(2-acetyloxy-6-oxocyclohexen-1-yl)heptanoate
CID 15290937

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S)-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate?
The IUPAC name of [(1S)-1-[(2S)-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate (CID 10913870) is [(1S)-1-[(2S)-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate.
What is the SMILES notation for [(1S)-1-[(2S)-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate?
The canonical SMILES for [(1S)-1-[(2S)-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate is CCCCCC[C@H](OC(C)=O)[C@@H]1CCC2=C(CCCC2=O)O1.
What is the InChIKey of [(1S)-1-[(2S)-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate?
The InChIKey is NIIVUPKBUJKFAD-ROUUACIJSA-N. The full InChI is InChI=1S/C18H28O4/c1-3-4-5-6-9-17(21-13(2)19)18-12-11-14-15(20)8-7-10-16(14)22-18/h17-18H,3-12H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of [(1S)-1-[(2S)-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate?
[(1S)-1-[(2S)-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate has a molecular weight of 308.42 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S)-5-oxo-2,3,4,6,7,8-hexahydrochromen-2-yl]heptyl] acetate is sourced from PubChem (CID 10913870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).