[(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate

C17H21ClO6 — CID 10784518

IUPAC[(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate
SMILESCOC(=O)CCC(=O)C[C@H](O)C[C@H](CCl)OC(=O)c1ccccc1
InChIInChI=1S/C17H21ClO6/c1-23-16(21)8-7-13(19)9-14(20)10-15(11-18)24-17(22)12-5-3-2-4-6-12/h2-6,14-15,20H,7-11H2,1H3/t14-,15+/m0/s1
InChIKeyQBCDLCAMVGMULA-LSDHHAIUSA-N
MW356.80 g/mol
LogP2.11
Rot. Bonds10

About [(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate

[(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate (PubChem CID 10784518) has the molecular formula C17H21ClO6 and a molecular weight of 356.80 g/mol. Its IUPAC name is [(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate
PubChem CID10784518
Molecular FormulaC17H21ClO6
Molecular Weight356.80 g/mol
Exact Mass356.10
IUPAC Name[(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate
SMILESCOC(=O)CCC(=O)C[C@H](O)C[C@H](CCl)OC(=O)c1ccccc1
InChIInChI=1S/C17H21ClO6/c1-23-16(21)8-7-13(19)9-14(20)10-15(11-18)24-17(22)12-5-3-2-4-6-12/h2-6,14-15,20H,7-11H2,1H3/t14-,15+/m0/s1
InChIKeyQBCDLCAMVGMULA-LSDHHAIUSA-N
XLogP2.11
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.80
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate?
The IUPAC name of [(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate (CID 10784518) is [(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate.
What is the SMILES notation for [(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate?
The canonical SMILES for [(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate is COC(=O)CCC(=O)C[C@H](O)C[C@H](CCl)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate?
The InChIKey is QBCDLCAMVGMULA-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H21ClO6/c1-23-16(21)8-7-13(19)9-14(20)10-15(11-18)24-17(22)12-5-3-2-4-6-12/h2-6,14-15,20H,7-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of [(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate?
[(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate has a molecular weight of 356.80 g/mol, XLogP of 2.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate is sourced from PubChem (CID 10784518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).