[(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate

C28H40O13 — CID 11387691

IUPAC[(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate
SMILESCO[C@@]1(C)O[C@@H]2[C@H]3O[C@](C)(OC)[C@@](C)(OC)O[C@@H]3[C@H](O)[C@H](OC(=O)[C@H](OC(C)=O)c3ccccc3)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C28H40O13/c1-15(29)36-18(16-13-11-10-12-14-16)24(31)37-19-17(30)20-22(40-26(3,33-7)25(2,32-6)38-20)23-21(19)39-27(4,34-8)28(5,35-9)41-23/h10-14,17-23,30H,1-9H3/t17-,18-,19+,20-,21-,22+,23+,25+,26+,27+,28+/m1/s1
InChIKeyLULIYKXDFKCBPP-QQCCFUDDSA-N
MW584.62 g/mol
LogP1.60
Rot. Bonds8

About [(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate

[(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate (PubChem CID 11387691) has the molecular formula C28H40O13 and a molecular weight of 584.62 g/mol. Its IUPAC name is [(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name[(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate
PubChem CID11387691
Molecular FormulaC28H40O13
Molecular Weight584.62 g/mol
Exact Mass584.25
IUPAC Name[(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate
SMILESCO[C@@]1(C)O[C@@H]2[C@H]3O[C@](C)(OC)[C@@](C)(OC)O[C@@H]3[C@H](O)[C@H](OC(=O)[C@H](OC(C)=O)c3ccccc3)[C@H]2O[C@]1(C)OC
InChIInChI=1S/C28H40O13/c1-15(29)36-18(16-13-11-10-12-14-16)24(31)37-19-17(30)20-22(40-26(3,33-7)25(2,32-6)38-20)23-21(19)39-27(4,34-8)28(5,35-9)41-23/h10-14,17-23,30H,1-9H3/t17-,18-,19+,20-,21-,22+,23+,25+,26+,27+,28+/m1/s1
InChIKeyLULIYKXDFKCBPP-QQCCFUDDSA-N
XLogP1.60
TPSA146.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate with MolForge

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Related Compounds

[(1R,2R,6S,7S,8S,9R)-8-hydroxy-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,1'-cyclohexane]-7-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 23248850
[(1S,8S)-9-hydroxy-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecan-2-yl] benzoate
CID 156587407
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
(1S,2S,4S,5S,7R,8R,9R,10R,12S,13S)-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecane-8,9-diol
CID 11004093
cyclohex-2-en-1-yl 2-acetyloxy-2-phenylacetate
CID 14926823
[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl] (2S)-2-acetyloxy-2-phenylacetate
CID 101492909
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
(1R,3S,5R,6R,8S,10R,12S,13S)-5,6,12,13-tetramethoxy-5,6,12,13-tetramethyl-4,7,11,14-tetraoxatricyclo[8.4.0.03,8]tetradecane-2,9-diol
CID 11732292
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965
(2,3,3-trifluoro-1-phenylprop-2-enyl) acetate
CID 11984228
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] 3-methylbut-2-enoate
CID 154793140

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate?
The IUPAC name of [(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate (CID 11387691) is [(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate.
What is the SMILES notation for [(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate?
The canonical SMILES for [(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate is CO[C@@]1(C)O[C@@H]2[C@H]3O[C@](C)(OC)[C@@](C)(OC)O[C@@H]3[C@H](O)[C@H](OC(=O)[C@H](OC(C)=O)c3ccccc3)[C@H]2O[C@]1(C)OC.
What is the InChIKey of [(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate?
The InChIKey is LULIYKXDFKCBPP-QQCCFUDDSA-N. The full InChI is InChI=1S/C28H40O13/c1-15(29)36-18(16-13-11-10-12-14-16)24(31)37-19-17(30)20-22(40-26(3,33-7)25(2,32-6)38-20)23-21(19)39-27(4,34-8)28(5,35-9)41-23/h10-14,17-23,30H,1-9H3/t17-,18-,19+,20-,21-,22+,23+,25+,26+,27+,28+/m1/s1.
What are the key properties of [(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate?
[(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate has a molecular weight of 584.62 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5S,7S,8S,9S,10R,12S,13S)-9-hydroxy-4,5,12,13-tetramethoxy-4,5,12,13-tetramethyl-3,6,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-8-yl] (2R)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 11387691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).