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

C18H28O6 — CID 139591611

IUPAC[(2S,4R,8R)-8-hydroxy-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(O1)[C@H](O)CCC2=O
InChIInChI=1S/C18H28O6/c1-3-4-5-6-7-12(20)15-10-16(23-11(2)19)17-13(21)8-9-14(22)18(17)24-15/h12,14-16,20,22H,3-10H2,1-2H3/t12-,14+,15-,16+/m0/s1
InChIKeyGXYWRLQZWPUUNP-DRPJVOAASA-N
MW340.42 g/mol
LogP2.02
Rot. Bonds7

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

[(2S,4R,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate (PubChem CID 139591611) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is [(2S,4R,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate
PubChem CID139591611
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name[(2S,4R,8R)-8-hydroxy-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(O1)[C@H](O)CCC2=O
InChIInChI=1S/C18H28O6/c1-3-4-5-6-7-12(20)15-10-16(23-11(2)19)17-13(21)8-9-14(22)18(17)24-15/h12,14-16,20,22H,3-10H2,1-2H3/t12-,14+,15-,16+/m0/s1
InChIKeyGXYWRLQZWPUUNP-DRPJVOAASA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
The IUPAC name of [(2S,4R,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate (CID 139591611) is [(2S,4R,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate.
What is the SMILES notation for [(2S,4R,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
The canonical SMILES for [(2S,4R,8R)-8-hydroxy-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(O1)[C@H](O)CCC2=O.
What is the InChIKey of [(2S,4R,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
The InChIKey is GXYWRLQZWPUUNP-DRPJVOAASA-N. The full InChI is InChI=1S/C18H28O6/c1-3-4-5-6-7-12(20)15-10-16(23-11(2)19)17-13(21)8-9-14(22)18(17)24-15/h12,14-16,20,22H,3-10H2,1-2H3/t12-,14+,15-,16+/m0/s1.
What are the key properties of [(2S,4R,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate?
[(2S,4R,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] 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 [(2S,4R,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate is sourced from PubChem (CID 139591611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).