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

C24H34O8 — CID 122385720

IUPAC[(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OCc2ccccc2)C(=O)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C24H34O8/c1-23(2,3)21(26)30-14-16-18(29-13-15-11-9-8-10-12-15)17(25)19(20(28-7)31-16)32-22(27)24(4,5)6/h8-12,16,18-20H,13-14H2,1-7H3/t16-,18-,19-,20+/m1/s1
InChIKeyRTPWXLIEUWMMRC-AFYVEPGGSA-N
MW450.53 g/mol
LogP3.06
Rot. Bonds7

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

[(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 122385720) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID122385720
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name[(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OCc2ccccc2)C(=O)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C24H34O8/c1-23(2,3)21(26)30-14-16-18(29-13-15-11-9-8-10-12-15)17(25)19(20(28-7)31-16)32-22(27)24(4,5)6/h8-12,16,18-20H,13-14H2,1-7H3/t16-,18-,19-,20+/m1/s1
InChIKeyRTPWXLIEUWMMRC-AFYVEPGGSA-N
XLogP3.06
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(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,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,3R,4S,5R,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 102271709
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 101051834
[(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)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 91326199
[(2R,3R,4S,5R,6S)-3,5,6-trihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 90801317
[(2R,3R,4S,5R,6S)-3-(2,2-dimethylpropanoyloxy)-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl (3R)-3-methylpent-4-enoate
CID 101053235
[(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,5S,6R)-3-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101363246
[(2R,3S,4R,5S,6R)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10940114

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 122385720) is [(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CO[C@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OCc2ccccc2)C(=O)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is RTPWXLIEUWMMRC-AFYVEPGGSA-N. The full InChI is InChI=1S/C24H34O8/c1-23(2,3)21(26)30-14-16-18(29-13-15-11-9-8-10-12-15)17(25)19(20(28-7)31-16)32-22(27)24(4,5)6/h8-12,16,18-20H,13-14H2,1-7H3/t16-,18-,19-,20+/m1/s1.
What are the key properties of [(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 450.53 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxo-3-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 122385720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).