dimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate

C16H29BrO5 — CID 59412362

IUPACdimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate
SMILESCOC(=O)[C@@H](CC(Br)[C@@H](O)C[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C16H29BrO5/c1-9(2)11(15(19)21-5)7-13(17)14(18)8-12(10(3)4)16(20)22-6/h9-14,18H,7-8H2,1-6H3/t11-,12-,13?,14-/m0/s1
InChIKeyWUPFHQUKOARFFH-JZUWIAGASA-N
MW381.31 g/mol
LogP2.78
Rot. Bonds9

About dimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate

dimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate (PubChem CID 59412362) has the molecular formula C16H29BrO5 and a molecular weight of 381.31 g/mol. Its IUPAC name is dimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate.

Molecular Properties

Compound Namedimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate
PubChem CID59412362
Molecular FormulaC16H29BrO5
Molecular Weight381.31 g/mol
Exact Mass380.12
IUPAC Namedimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate
SMILESCOC(=O)[C@@H](CC(Br)[C@@H](O)C[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C16H29BrO5/c1-9(2)11(15(19)21-5)7-13(17)14(18)8-12(10(3)4)16(20)22-6/h9-14,18H,7-8H2,1-6H3/t11-,12-,13?,14-/m0/s1
InChIKeyWUPFHQUKOARFFH-JZUWIAGASA-N
XLogP2.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(hydroxymethyl)-3-methylbutanoate
CID 11062523
methyl (2S)-5-methyl-2-propan-2-ylhexanoate
CID 118199132
(3S)-3-methoxycarbonyl-4-methylpentanoate
CID 7021601
(3R)-3-methoxycarbonyl-4-methylpentanoate
CID 7021600
methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate
CID 117242456
methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate
CID 117242458
1-O-(2-hydroxypropyl) 4-O-methyl 2,3-dimethylbutanedioate
CID 155641970
methyl (2R,3R)-2,4-dibromo-3-hydroxybutanoate
CID 14168305
methyl (2S,3S)-3-amino-2-methylbutanoate
CID 55285448
methyl 5-methyl-6-oxo-2-propan-2-ylhexanoate
CID 56978723
methyl 2-propan-2-yltetradecanoate
CID 118450856
methyl 4-hydroperoxy-4,4-dihydroxy-2-propan-2-ylbutanoate
CID 23399208

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate?
The IUPAC name of dimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate (CID 59412362) is dimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate.
What is the SMILES notation for dimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate?
The canonical SMILES for dimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate is COC(=O)[C@@H](CC(Br)[C@@H](O)C[C@H](C(=O)OC)C(C)C)C(C)C.
What is the InChIKey of dimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate?
The InChIKey is WUPFHQUKOARFFH-JZUWIAGASA-N. The full InChI is InChI=1S/C16H29BrO5/c1-9(2)11(15(19)21-5)7-13(17)14(18)8-12(10(3)4)16(20)22-6/h9-14,18H,7-8H2,1-6H3/t11-,12-,13?,14-/m0/s1.
What are the key properties of dimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate?
dimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate has a molecular weight of 381.31 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5S,7S)-4-bromo-5-hydroxy-2,7-di(propan-2-yl)octanedioate is sourced from PubChem (CID 59412362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).