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

C18H26O7 — CID 90801317

IUPAC[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C18H26O7/c1-18(2,3)17(22)24-10-12-13(19)15(14(20)16(21)25-12)23-9-11-7-5-4-6-8-11/h4-8,12-16,19-21H,9-10H2,1-3H3/t12-,13-,14-,15+,16+/m1/s1
InChIKeyNNQQJJDYNYUQMX-SUJAAXHWSA-N
MW354.40 g/mol
LogP0.60
Rot. Bonds5

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

[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 90801317) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID90801317
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C18H26O7/c1-18(2,3)17(22)24-10-12-13(19)15(14(20)16(21)25-12)23-9-11-7-5-4-6-8-11/h4-8,12-16,19-21H,9-10H2,1-3H3/t12-,13-,14-,15+,16+/m1/s1
InChIKeyNNQQJJDYNYUQMX-SUJAAXHWSA-N
XLogP0.60
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 91326199
[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 154702130
[(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101033677
(2R,3S,4S,5R,6R)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 10973150
(3S,4R,5S,6S)-6-(hydroxymethyl)-4-phenylmethoxyoxane-2,3,5-triol
CID 154701983
[(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
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
[(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)-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
2,2-dimethyl-3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]propanoic acid
CID 163101282
[(2R,3R,4S,5R,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 102271709
[(1S,2S,4R,5R,9R)-4-(hydroxymethyl)-9-(phenylmethoxymethoxy)-3-oxabicyclo[3.3.1]nonan-2-yl]methyl 2,2-dimethylpropanoate
CID 101117939

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 90801317) is [(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is NNQQJJDYNYUQMX-SUJAAXHWSA-N. The full InChI is InChI=1S/C18H26O7/c1-18(2,3)17(22)24-10-12-13(19)15(14(20)16(21)25-12)23-9-11-7-5-4-6-8-11/h4-8,12-16,19-21H,9-10H2,1-3H3/t12-,13-,14-,15+,16+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 354.40 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 90801317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).