[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C23H34O8 — CID 154702130

IUPAC[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1OC(O)[C@@H](OC(=O)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C23H34O8/c1-22(2,3)20(26)29-13-15-16(24)17(28-12-14-10-8-7-9-11-14)18(19(25)30-15)31-21(27)23(4,5)6/h7-11,15-19,24-25H,12-13H2,1-6H3/t15-,16-,17+,18-,19?/m0/s1
InChIKeyWNCMASBDQWVRHL-BMMZCLLGSA-N
MW438.52 g/mol
LogP2.20
Rot. Bonds6

About [(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 154702130) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID154702130
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Name[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H]1OC(O)[C@@H](OC(=O)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C23H34O8/c1-22(2,3)20(26)29-13-15-16(24)17(28-12-14-10-8-7-9-11-14)18(19(25)30-15)31-21(27)23(4,5)6/h7-11,15-19,24-25H,12-13H2,1-6H3/t15-,16-,17+,18-,19?/m0/s1
InChIKeyWNCMASBDQWVRHL-BMMZCLLGSA-N
XLogP2.20
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6S)-5-(2,2-dimethylpropanoyloxy)-6-[(2R,3R,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-2-(2,2-dimethylpropanoyloxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102593544
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] 2,2-dimethylpropanoate
CID 101210422
[(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,3R,4S,5R,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 102271709
[2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 59498645
[(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101033677
[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate
CID 101054269
[(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134953671
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 154702130) is [(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@H]1OC(O)[C@@H](OC(=O)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is WNCMASBDQWVRHL-BMMZCLLGSA-N. The full InChI is InChI=1S/C23H34O8/c1-22(2,3)20(26)29-13-15-16(24)17(28-12-14-10-8-7-9-11-14)18(19(25)30-15)31-21(27)23(4,5)6/h7-11,15-19,24-25H,12-13H2,1-6H3/t15-,16-,17+,18-,19?/m0/s1.
What are the key properties of [(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 438.52 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 154702130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).