[(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate

C22H32O7 — CID 10787611

IUPAC[(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate
SMILESCOCO[C@@H](C[C@@H](O)C#CCOCc1ccccc1)[C@H](O)COC(=O)C(C)(C)C
InChIInChI=1S/C22H32O7/c1-22(2,3)21(25)28-15-19(24)20(29-16-26-4)13-18(23)11-8-12-27-14-17-9-6-5-7-10-17/h5-7,9-10,18-20,23-24H,12-16H2,1-4H3/t18-,19+,20-/m0/s1
InChIKeyPHWRXZKWKWYCAX-ZCNNSNEGSA-N
MW408.49 g/mol
LogP1.90
Rot. Bonds11

About [(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate

[(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate (PubChem CID 10787611) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is [(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate
PubChem CID10787611
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name[(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate
SMILESCOCO[C@@H](C[C@@H](O)C#CCOCc1ccccc1)[C@H](O)COC(=O)C(C)(C)C
InChIInChI=1S/C22H32O7/c1-22(2,3)21(25)28-15-19(24)20(29-16-26-4)13-18(23)11-8-12-27-14-17-9-6-5-7-10-17/h5-7,9-10,18-20,23-24H,12-16H2,1-4H3/t18-,19+,20-/m0/s1
InChIKeyPHWRXZKWKWYCAX-ZCNNSNEGSA-N
XLogP1.90
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3S,5R,7S,9S,10S)-11-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3,5,7,9-tetramethyl-10-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate
CID 11468214
8-phenylmethoxyoct-1-en-6-yne-3,5-diol
CID 10514573
[(E,2R,3R,4S,6R)-2-hydroxy-4,6,8-trimethyl-3-phenylmethoxydec-8-enyl] 2,2-dimethylpropanoate
CID 11350243
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
[2-[1-[bis(phenylmethoxy)methoxy]-2,2-bis(phenylmethoxy)ethoxy]-3-hydroxybutyl] 2,2-dimethylpropanoate
CID 166953437
[(4S,5R,6R)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-ynyl] acetate
CID 15122143
(2-amino-3-phenylpropyl) 2,2-dimethylpropanoate
CID 20769130
benzyl N-[6-(methoxymethoxy)-1-phenylhex-4-yn-3-yl]carbamate
CID 10808981
2,2-dimethylpropanoyl (3R)-3-methyl-4-phenylmethoxybutanoate
CID 134847009
3-amino-3-methyl-1-phenylmethoxybutan-2-ol
CID 67509552
methyl (2S,3S,4S)-2-hydroxy-3-methyl-5-phenylmethoxy-4-(phenylmethoxymethoxy)pentanoate
CID 100972027
2-amino-4,4-dimethyl-1-phenylmethoxypentan-3-one
CID 142227491

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate (CID 10787611) is [(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate is COCO[C@@H](C[C@@H](O)C#CCOCc1ccccc1)[C@H](O)COC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate?
The InChIKey is PHWRXZKWKWYCAX-ZCNNSNEGSA-N. The full InChI is InChI=1S/C22H32O7/c1-22(2,3)21(25)28-15-19(24)20(29-16-26-4)13-18(23)11-8-12-27-14-17-9-6-5-7-10-17/h5-7,9-10,18-20,23-24H,12-16H2,1-4H3/t18-,19+,20-/m0/s1.
What are the key properties of [(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate?
[(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate has a molecular weight of 408.49 g/mol, XLogP of 1.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2,5-dihydroxy-3-(methoxymethoxy)-8-phenylmethoxyoct-6-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10787611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).