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

C18H26O6 — CID 101033677

IUPAC[(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(O)C[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C18H26O6/c1-18(2,3)17(21)23-11-14-16(13(19)9-15(20)24-14)22-10-12-7-5-4-6-8-12/h4-8,13-16,19-20H,9-11H2,1-3H3/t13-,14-,15?,16+/m1/s1
InChIKeyXNVVNHIQQZEIPV-GXRBRPDZSA-N
MW338.40 g/mol
LogP1.63
Rot. Bonds5

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

[(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101033677) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is [(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID101033677
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Name[(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(O)C[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C18H26O6/c1-18(2,3)17(21)23-11-14-16(13(19)9-15(20)24-14)22-10-12-7-5-4-6-8-12/h4-8,13-16,19-20H,9-11H2,1-3H3/t13-,14-,15?,16+/m1/s1
InChIKeyXNVVNHIQQZEIPV-GXRBRPDZSA-N
XLogP1.63
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 154702130
[(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,5S)-3-(methoxymethoxy)-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 10784182
[(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
[(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
[(2S,4R,5S)-4-hydroxy-3-methylidene-5-phenylmethoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 10860183
[(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 122385720
[(2R,4R,5S,6R)-3,4-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-6-(4-phenylmethoxyphenyl)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134953671
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 101033677) is [(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1OC(O)C[C@@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is XNVVNHIQQZEIPV-GXRBRPDZSA-N. The full InChI is InChI=1S/C18H26O6/c1-18(2,3)17(21)23-11-14-16(13(19)9-15(20)24-14)22-10-12-7-5-4-6-8-12/h4-8,13-16,19-20H,9-11H2,1-3H3/t13-,14-,15?,16+/m1/s1.
What are the key properties of [(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 338.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4,6-dihydroxy-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101033677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).