4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid

C41H47NO8 — CID 102014544

IUPAC4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid
SMILESC[C@@H]1OC(OCCCCCCNC(=O)c2ccc(C(=O)O)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H47NO8/c1-30-36(47-27-31-15-7-4-8-16-31)37(48-28-32-17-9-5-10-18-32)38(49-29-33-19-11-6-12-20-33)41(50-30)46-26-14-3-2-13-25-42-39(43)34-21-23-35(24-22-34)40(44)45/h4-12,15-24,30,36-38,41H,2-3,13-14,25-29H2,1H3,(H,42,43)(H,44,45)/t30-,36+,37+,38-,41?/m0/s1
InChIKeyBZJIDTVQQNYGTE-ZRSTWPSLSA-N
MW681.83 g/mol
LogP7.19
Rot. Bonds19

About 4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid

4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid (PubChem CID 102014544) has the molecular formula C41H47NO8 and a molecular weight of 681.83 g/mol. Its IUPAC name is 4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid
PubChem CID102014544
Molecular FormulaC41H47NO8
Molecular Weight681.83 g/mol
Exact Mass681.33
IUPAC Name4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid
SMILESC[C@@H]1OC(OCCCCCCNC(=O)c2ccc(C(=O)O)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H47NO8/c1-30-36(47-27-31-15-7-4-8-16-31)37(48-28-32-17-9-5-10-18-32)38(49-29-33-19-11-6-12-20-33)41(50-30)46-26-14-3-2-13-25-42-39(43)34-21-23-35(24-22-34)40(44)45/h4-12,15-24,30,36-38,41H,2-3,13-14,25-29H2,1H3,(H,42,43)(H,44,45)/t30-,36+,37+,38-,41?/m0/s1
InChIKeyBZJIDTVQQNYGTE-ZRSTWPSLSA-N
XLogP7.19
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.83
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine
CID 101093155
(2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 10099141
6-[(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexanal
CID 101385831
methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate
CID 177495514
N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide
CID 18970877
benzyl N-[5-[(2R,3S,5S)-5-hydroxy-4-[(3S,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxypentyl]carbamate
CID 166498014
N-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]acetamide
CID 155415771
[(2S,3R,4R,5S,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-propoxyoxan-3-yl] acetate
CID 10667472
benzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate
CID 142651426
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate
CID 101024553
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanone
CID 68987679

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid?
The IUPAC name of 4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid (CID 102014544) is 4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid is C[C@@H]1OC(OCCCCCCNC(=O)c2ccc(C(=O)O)cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid?
The InChIKey is BZJIDTVQQNYGTE-ZRSTWPSLSA-N. The full InChI is InChI=1S/C41H47NO8/c1-30-36(47-27-31-15-7-4-8-16-31)37(48-28-32-17-9-5-10-18-32)38(49-29-33-19-11-6-12-20-33)41(50-30)46-26-14-3-2-13-25-42-39(43)34-21-23-35(24-22-34)40(44)45/h4-12,15-24,30,36-38,41H,2-3,13-14,25-29H2,1H3,(H,42,43)(H,44,45)/t30-,36+,37+,38-,41?/m0/s1.
What are the key properties of 4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid?
4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid has a molecular weight of 681.83 g/mol, XLogP of 7.19, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyhexylcarbamoyl]benzoic acid is sourced from PubChem (CID 102014544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).