(2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid

C28H36O14 — CID 23281558

IUPAC(2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid
SMILESCO[C@@H]1[C@@H](OC)[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OCc3ccccc3)[C@@H]3OC[C@@H]2O3)O[C@H](C(=O)O)[C@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C28H36O14/c1-14(29)10-11-18(31)40-22-20(34-3)24(35-4)28(42-23(22)26(32)33)41-19-17-13-37-27(39-17)25(21(19)38-15(2)30)36-12-16-8-6-5-7-9-16/h5-9,17,19-25,27-28H,10-13H2,1-4H3,(H,32,33)/t17-,19+,20-,21-,22-,23-,24+,25+,27+,28+/m0/s1
InChIKeyVHPNNQHAQMVIKA-CODCGAIZSA-N
MW596.58 g/mol
LogP0.76
Rot. Bonds13

About (2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid (PubChem CID 23281558) has the molecular formula C28H36O14 and a molecular weight of 596.58 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid
PubChem CID23281558
Molecular FormulaC28H36O14
Molecular Weight596.58 g/mol
Exact Mass596.21
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid
SMILESCO[C@@H]1[C@@H](OC)[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OCc3ccccc3)[C@@H]3OC[C@@H]2O3)O[C@H](C(=O)O)[C@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C28H36O14/c1-14(29)10-11-18(31)40-22-20(34-3)24(35-4)28(42-23(22)26(32)33)41-19-17-13-37-27(39-17)25(21(19)38-15(2)30)36-12-16-8-6-5-7-9-16/h5-9,17,19-25,27-28H,10-13H2,1-4H3,(H,32,33)/t17-,19+,20-,21-,22-,23-,24+,25+,27+,28+/m0/s1
InChIKeyVHPNNQHAQMVIKA-CODCGAIZSA-N
XLogP0.76
TPSA171.58 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.58
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid with MolForge

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Related Compounds

[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4-dimethoxy-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 10749107
2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074
(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 10042847
(1R,2R,3R,4R,5R)-3-ethoxy-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 67930823
methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 134878449
[(1R,2R,3S,4R,5R)-3,4-dimethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14865255
(1R,2R,3R,4S)-3-fluoro-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 70384779
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
(3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid
CID 23820291
[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 101241843
methyl (2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
CID 101152555

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid (CID 23281558) is (2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid is CO[C@@H]1[C@@H](OC)[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OCc3ccccc3)[C@@H]3OC[C@@H]2O3)O[C@H](C(=O)O)[C@H]1OC(=O)CCC(C)=O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid?
The InChIKey is VHPNNQHAQMVIKA-CODCGAIZSA-N. The full InChI is InChI=1S/C28H36O14/c1-14(29)10-11-18(31)40-22-20(34-3)24(35-4)28(42-23(22)26(32)33)41-19-17-13-37-27(39-17)25(21(19)38-15(2)30)36-12-16-8-6-5-7-9-16/h5-9,17,19-25,27-28H,10-13H2,1-4H3,(H,32,33)/t17-,19+,20-,21-,22-,23-,24+,25+,27+,28+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid has a molecular weight of 596.58 g/mol, XLogP of 0.76, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[[(1S,2R,3S,4R,5R)-3-acetyloxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dimethoxy-3-(4-oxopentanoyloxy)oxane-2-carboxylic acid is sourced from PubChem (CID 23281558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).