[(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate

C18H25BrO4 — CID 56959018

IUPAC[(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate
SMILESCC[C@H](Br)[C@@H]1CC[C@@H](O)[C@@H](OC(=O)c2ccccc2)C[C@@H](C)O1
InChIInChI=1S/C18H25BrO4/c1-3-14(19)16-10-9-15(20)17(11-12(2)22-16)23-18(21)13-7-5-4-6-8-13/h4-8,12,14-17,20H,3,9-11H2,1-2H3/t12-,14+,15-,16+,17+/m1/s1
InChIKeyIPULHLZXHSQQBE-SOKJMZBUSA-N
MW385.30 g/mol
LogP3.70
Rot. Bonds4

About [(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate

[(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate (PubChem CID 56959018) has the molecular formula C18H25BrO4 and a molecular weight of 385.30 g/mol. Its IUPAC name is [(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate
PubChem CID56959018
Molecular FormulaC18H25BrO4
Molecular Weight385.30 g/mol
Exact Mass384.09
IUPAC Name[(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate
SMILESCC[C@H](Br)[C@@H]1CC[C@@H](O)[C@@H](OC(=O)c2ccccc2)C[C@@H](C)O1
InChIInChI=1S/C18H25BrO4/c1-3-14(19)16-10-9-15(20)17(11-12(2)22-16)23-18(21)13-7-5-4-6-8-13/h4-8,12,14-17,20H,3,9-11H2,1-2H3/t12-,14+,15-,16+,17+/m1/s1
InChIKeyIPULHLZXHSQQBE-SOKJMZBUSA-N
XLogP3.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate?
The IUPAC name of [(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate (CID 56959018) is [(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate.
What is the SMILES notation for [(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate?
The canonical SMILES for [(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate is CC[C@H](Br)[C@@H]1CC[C@@H](O)[C@@H](OC(=O)c2ccccc2)C[C@@H](C)O1.
What is the InChIKey of [(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate?
The InChIKey is IPULHLZXHSQQBE-SOKJMZBUSA-N. The full InChI is InChI=1S/C18H25BrO4/c1-3-14(19)16-10-9-15(20)17(11-12(2)22-16)23-18(21)13-7-5-4-6-8-13/h4-8,12,14-17,20H,3,9-11H2,1-2H3/t12-,14+,15-,16+,17+/m1/s1.
What are the key properties of [(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate?
[(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate has a molecular weight of 385.30 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R,8S)-8-[(1S)-1-bromopropyl]-5-hydroxy-2-methyloxocan-4-yl] benzoate is sourced from PubChem (CID 56959018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).