methyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate

C23H35BrO5 — CID 54752529

IUPACmethyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate
SMILESCOC(=O)C(C)(Br)[C@@H](O)[C@H](C)[C@H]1O[C@H]([C@H](C)COCc2ccccc2)CC[C@@H]1C
InChIInChI=1S/C23H35BrO5/c1-15-11-12-19(16(2)13-28-14-18-9-7-6-8-10-18)29-20(15)17(3)21(25)23(4,24)22(26)27-5/h6-10,15-17,19-21,25H,11-14H2,1-5H3/t15-,16+,17+,19-,20-,21-,23?/m0/s1
InChIKeyGJRALFHQFMXJDW-KSAQPBCQSA-N
MW471.43 g/mol
LogP4.35
Rot. Bonds9

About methyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate

methyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate (PubChem CID 54752529) has the molecular formula C23H35BrO5 and a molecular weight of 471.43 g/mol. Its IUPAC name is methyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate
PubChem CID54752529
Molecular FormulaC23H35BrO5
Molecular Weight471.43 g/mol
Exact Mass470.17
IUPAC Namemethyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate
SMILESCOC(=O)C(C)(Br)[C@@H](O)[C@H](C)[C@H]1O[C@H]([C@H](C)COCc2ccccc2)CC[C@@H]1C
InChIInChI=1S/C23H35BrO5/c1-15-11-12-19(16(2)13-28-14-18-9-7-6-8-10-18)29-20(15)17(3)21(25)23(4,24)22(26)27-5/h6-10,15-17,19-21,25H,11-14H2,1-5H3/t15-,16+,17+,19-,20-,21-,23?/m0/s1
InChIKeyGJRALFHQFMXJDW-KSAQPBCQSA-N
XLogP4.35
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate with MolForge

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Related Compounds

methyl 2-bromo-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S)-4-methyl-3,5-bis(phenylmethoxy)pentan-2-yl]oxan-2-yl]propanoate
CID 25188969
[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]methanol
CID 11140431
(2R)-2-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pent-3-yn-2-ol
CID 10914512
(2S,3S,6S)-3-methyl-2-[(2E,4S)-4-methylhexa-2,5-dien-2-yl]-6-[(2R)-1-phenylmethoxypropan-2-yl]oxane
CID 11089163
methyl (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R,7S,8S,10R)-7-[tert-butyl(dimethyl)silyl]oxy-6-ethyl-3-hydroxy-4,8,10-trimethyl-5-oxo-11-phenylmethoxyundecan-2-yl]-5-methyloxan-2-yl]butanoate
CID 11657669
methyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate
CID 12069716
methyl (2S,3R,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran-2-carboxylate
CID 10733309
(2R,3S)-6-methoxy-3-methyl-2-[(2S)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran
CID 11572647
(3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one
CID 10989510
2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid
CID 83139665
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one
CID 10537649

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate?
The IUPAC name of methyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate (CID 54752529) is methyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate.
What is the SMILES notation for methyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate?
The canonical SMILES for methyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate is COC(=O)C(C)(Br)[C@@H](O)[C@H](C)[C@H]1O[C@H]([C@H](C)COCc2ccccc2)CC[C@@H]1C.
What is the InChIKey of methyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate?
The InChIKey is GJRALFHQFMXJDW-KSAQPBCQSA-N. The full InChI is InChI=1S/C23H35BrO5/c1-15-11-12-19(16(2)13-28-14-18-9-7-6-8-10-18)29-20(15)17(3)21(25)23(4,24)22(26)27-5/h6-10,15-17,19-21,25H,11-14H2,1-5H3/t15-,16+,17+,19-,20-,21-,23?/m0/s1.
What are the key properties of methyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate?
methyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate has a molecular weight of 471.43 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-2-bromo-3-hydroxy-2-methyl-4-[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]pentanoate is sourced from PubChem (CID 54752529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).