methyl (3S)-2-[(1R,2S)-1-bromo-2,3-dibutoxypropoxy]-3-hydroxybutanoate

C16H31BrO6 — CID 122533067

IUPACmethyl (3S)-2-[(1R,2S)-1-bromo-2,3-dibutoxypropoxy]-3-hydroxybutanoate
SMILESCCCCOC[C@H](OCCCC)[C@@H](Br)OC(C(=O)OC)[C@H](C)O
InChIInChI=1S/C16H31BrO6/c1-5-7-9-21-11-13(22-10-8-6-2)15(17)23-14(12(3)18)16(19)20-4/h12-15,18H,5-11H2,1-4H3/t12-,13-,14?,15-/m0/s1
InChIKeyUZSCKMJHPDNJKA-NZATWWQASA-N
MW399.32 g/mol
LogP2.65
Rot. Bonds14

About methyl (3S)-2-[(1R,2S)-1-bromo-2,3-dibutoxypropoxy]-3-hydroxybutanoate

methyl (3S)-2-[(1R,2S)-1-bromo-2,3-dibutoxypropoxy]-3-hydroxybutanoate (PubChem CID 122533067) has the molecular formula C16H31BrO6 and a molecular weight of 399.32 g/mol. Its IUPAC name is methyl (3S)-2-[(1R,2S)-1-bromo-2,3-dibutoxypropoxy]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (3S)-2-[(1R,2S)-1-bromo-2,3-dibutoxypropoxy]-3-hydroxybutanoate
PubChem CID122533067
Molecular FormulaC16H31BrO6
Molecular Weight399.32 g/mol
Exact Mass398.13
IUPAC Namemethyl (3S)-2-[(1R,2S)-1-bromo-2,3-dibutoxypropoxy]-3-hydroxybutanoate
SMILESCCCCOC[C@H](OCCCC)[C@@H](Br)OC(C(=O)OC)[C@H](C)O
InChIInChI=1S/C16H31BrO6/c1-5-7-9-21-11-13(22-10-8-6-2)15(17)23-14(12(3)18)16(19)20-4/h12-15,18H,5-11H2,1-4H3/t12-,13-,14?,15-/m0/s1
InChIKeyUZSCKMJHPDNJKA-NZATWWQASA-N
XLogP2.65
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-3-butoxy-2-methylpropanoate
CID 88918019
butyl 2-butoxy-3-hydroxybutanoate
CID 87978706
2-butoxy-3-hydroxybutanoic acid
CID 57027353
methyl 2-bromo-4-butoxybutanoate
CID 21468873
methyl (2R)-2-(2-butoxyethoxy)propanoate
CID 103337806
(2S)-1-butoxypropan-2-ol
CID 54289557
(2R,3R,4R)-2,3,5-tributoxy-4-methoxy-N,N-dimethylpentanamide
CID 175624547
butane-2,3-diol;1-butoxybutane
CID 87169993
methyl (2S)-2-hexoxypropanoate
CID 103337819
methyl 2-dodecoxypropanoate
CID 86244254
1-butoxypropan-2-ol;propanoic acid
CID 87504807
2-butoxy-4-(2-butoxyethoxy)butane-1,3-diol
CID 91218180

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[(1R,2S)-1-bromo-2,3-dibutoxypropoxy]-3-hydroxybutanoate?
The IUPAC name of methyl (3S)-2-[(1R,2S)-1-bromo-2,3-dibutoxypropoxy]-3-hydroxybutanoate (CID 122533067) is methyl (3S)-2-[(1R,2S)-1-bromo-2,3-dibutoxypropoxy]-3-hydroxybutanoate.
What is the SMILES notation for methyl (3S)-2-[(1R,2S)-1-bromo-2,3-dibutoxypropoxy]-3-hydroxybutanoate?
The canonical SMILES for methyl (3S)-2-[(1R,2S)-1-bromo-2,3-dibutoxypropoxy]-3-hydroxybutanoate is CCCCOC[C@H](OCCCC)[C@@H](Br)OC(C(=O)OC)[C@H](C)O.
What is the InChIKey of methyl (3S)-2-[(1R,2S)-1-bromo-2,3-dibutoxypropoxy]-3-hydroxybutanoate?
The InChIKey is UZSCKMJHPDNJKA-NZATWWQASA-N. The full InChI is InChI=1S/C16H31BrO6/c1-5-7-9-21-11-13(22-10-8-6-2)15(17)23-14(12(3)18)16(19)20-4/h12-15,18H,5-11H2,1-4H3/t12-,13-,14?,15-/m0/s1.
What are the key properties of methyl (3S)-2-[(1R,2S)-1-bromo-2,3-dibutoxypropoxy]-3-hydroxybutanoate?
methyl (3S)-2-[(1R,2S)-1-bromo-2,3-dibutoxypropoxy]-3-hydroxybutanoate has a molecular weight of 399.32 g/mol, XLogP of 2.65, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[(1R,2S)-1-bromo-2,3-dibutoxypropoxy]-3-hydroxybutanoate is sourced from PubChem (CID 122533067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).