[(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate

C23H34O6 — CID 101117939

IUPAC[(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](CO)[C@@H]2CCC[C@H]1[C@@H]2OCOCc1ccccc1
InChIInChI=1S/C23H34O6/c1-23(2,3)22(25)27-14-20-18-11-7-10-17(19(12-24)29-20)21(18)28-15-26-13-16-8-5-4-6-9-16/h4-6,8-9,17-21,24H,7,10-15H2,1-3H3/t17-,18+,19-,20+,21+/m0/s1
InChIKeyCEZSXSSQJSDALX-QGLKVJOYSA-N
MW406.52 g/mol
LogP3.31
Rot. Bonds8

About [(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate

[(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101117939) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is [(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID101117939
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name[(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](CO)[C@@H]2CCC[C@H]1[C@@H]2OCOCc1ccccc1
InChIInChI=1S/C23H34O6/c1-23(2,3)22(25)27-14-20-18-11-7-10-17(19(12-24)29-20)21(18)28-15-26-13-16-8-5-4-6-9-16/h4-6,8-9,17-21,24H,7,10-15H2,1-3H3/t17-,18+,19-,20+,21+/m0/s1
InChIKeyCEZSXSSQJSDALX-QGLKVJOYSA-N
XLogP3.31
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 90801317
[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 91326199
[(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101033677
[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 154702130
[(2R,3S,5S)-3-(methoxymethoxy)-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 10784182
[(2R,3R,4S,5R,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 102271709
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
[(2R,3S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-prop-2-enyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11316787
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101122821
[(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 122385720
[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11093666
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate (CID 101117939) is [(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](CO)[C@@H]2CCC[C@H]1[C@@H]2OCOCc1ccccc1.
What is the InChIKey of [(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is CEZSXSSQJSDALX-QGLKVJOYSA-N. The full InChI is InChI=1S/C23H34O6/c1-23(2,3)22(25)27-14-20-18-11-7-10-17(19(12-24)29-20)21(18)28-15-26-13-16-8-5-4-6-9-16/h4-6,8-9,17-21,24H,7,10-15H2,1-3H3/t17-,18+,19-,20+,21+/m0/s1.
What are the key properties of [(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate?
[(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 406.52 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101117939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).