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

C30H41BrO5 — CID 25188969

IUPACmethyl 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
SMILESCOC(=O)C(C)(Br)[C@@H]1CC[C@H](C)[C@@H]([C@@H](C)[C@@H](OCc2ccccc2)[C@@H](C)COCc2ccccc2)O1
InChIInChI=1S/C30H41BrO5/c1-21-16-17-26(30(4,31)29(32)33-5)36-28(21)23(3)27(35-20-25-14-10-7-11-15-25)22(2)18-34-19-24-12-8-6-9-13-24/h6-15,21-23,26-28H,16-20H2,1-5H3/t21-,22-,23-,26-,27-,28-,30?/m0/s1
InChIKeyIYFAYUHUQCUEPL-FKFZKVMUSA-N
MW561.56 g/mol
LogP6.57
Rot. Bonds12

About 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

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 (PubChem CID 25188969) has the molecular formula C30H41BrO5 and a molecular weight of 561.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID25188969
Molecular FormulaC30H41BrO5
Molecular Weight561.56 g/mol
Exact Mass560.21
IUPAC Namemethyl 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
SMILESCOC(=O)C(C)(Br)[C@@H]1CC[C@H](C)[C@@H]([C@@H](C)[C@@H](OCc2ccccc2)[C@@H](C)COCc2ccccc2)O1
InChIInChI=1S/C30H41BrO5/c1-21-16-17-26(30(4,31)29(32)33-5)36-28(21)23(3)27(35-20-25-14-10-7-11-15-25)22(2)18-34-19-24-12-8-6-9-13-24/h6-15,21-23,26-28H,16-20H2,1-5H3/t21-,22-,23-,26-,27-,28-,30?/m0/s1
InChIKeyIYFAYUHUQCUEPL-FKFZKVMUSA-N
XLogP6.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate
CID 12995255
(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 12995469
methyl (3S,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxy-2-phenylselanylpentanoate
CID 12069716
(2R,3S,4R)-N-methoxy-N-methyl-2,3,5-tris(phenylmethoxy)-4-trimethylsilyloxypentanamide
CID 156782553
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
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274
(2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal
CID 54752965
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)butanoic acid
CID 57287716
methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate
CID 10505291
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(C)(Br)[C@@H]1CC[C@H](C)[C@@H]([C@@H](C)[C@@H](OCc2ccccc2)[C@@H](C)COCc2ccccc2)O1.
What is the InChIKey of 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?
The InChIKey is IYFAYUHUQCUEPL-FKFZKVMUSA-N. The full InChI is InChI=1S/C30H41BrO5/c1-21-16-17-26(30(4,31)29(32)33-5)36-28(21)23(3)27(35-20-25-14-10-7-11-15-25)22(2)18-34-19-24-12-8-6-9-13-24/h6-15,21-23,26-28H,16-20H2,1-5H3/t21-,22-,23-,26-,27-,28-,30?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 561.56 g/mol, XLogP of 6.57, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25188969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).