(5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one

C32H58O9Si — CID 134901494

IUPAC(5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](C)[C@H]([C@]2(C)CC[C@H]([C@]3(C)CCC(=O)O3)O2)O[C@H]1[C@H](O)[C@@H](C)[C@H](OC)[C@@H](C)C1(C)OCCO1
InChIInChI=1S/C32H58O9Si/c1-11-42(12-2,13-3)41-27-21(5)29(31(8)16-14-23(39-31)30(7)17-15-24(33)40-30)38-28(27)25(34)20(4)26(35-10)22(6)32(9)36-18-19-37-32/h20-23,25-29,34H,11-19H2,1-10H3/t20-,21+,22-,23-,25-,26+,27-,28+,29-,30+,31+/m1/s1
InChIKeyIRZJQAMXAYKPGT-ZQSWXKQGSA-N
MW614.89 g/mol
LogP5.22
Rot. Bonds13

About (5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one

(5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one (PubChem CID 134901494) has the molecular formula C32H58O9Si and a molecular weight of 614.89 g/mol. Its IUPAC name is (5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
PubChem CID134901494
Molecular FormulaC32H58O9Si
Molecular Weight614.89 g/mol
Exact Mass614.39
IUPAC Name(5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](C)[C@H]([C@]2(C)CC[C@H]([C@]3(C)CCC(=O)O3)O2)O[C@H]1[C@H](O)[C@@H](C)[C@H](OC)[C@@H](C)C1(C)OCCO1
InChIInChI=1S/C32H58O9Si/c1-11-42(12-2,13-3)41-27-21(5)29(31(8)16-14-23(39-31)30(7)17-15-24(33)40-30)38-28(27)25(34)20(4)26(35-10)22(6)32(9)36-18-19-37-32/h20-23,25-29,34H,11-19H2,1-10H3/t20-,21+,22-,23-,25-,26+,27-,28+,29-,30+,31+/m1/s1
InChIKeyIRZJQAMXAYKPGT-ZQSWXKQGSA-N
XLogP5.22
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.89
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one with MolForge

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Related Compounds

(2S,3R,4S)-4-[(3S,5R,6R,7R,8R,9S)-3-[(2R,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5S)-2-hydroxy-5-[(1R)-1-hydroxypropyl]-3,5-dimethyl-tetrahydrofuran-2-yl]-3-methyl-tetrahydrofuran-2-yl]-5-methyl-tetrahydrofuran-2-yl]-7-methoxy-6,8-dimethyl-4,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methyl-pentanoic acid
CID 453175
4-(2-(2''-Hydroxy-5''-(1-hydroxypropyl)-2,3',3'',5''-tetramethyldodecahydro-[2,2':5',2''-terfuran]-5-yl)-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)-3-methoxy-2-methylpentanoic acid
CID 159583
Kijimicin sodium
CID 23715162
Kijimicin
CID 139588928
Monensin C
CID 12852702
(5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
CID 11123949
methyl (2S,3R,4S,5S,6R,7S,12S)-12-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(3S,5R,6R)-6-methoxy-6-(methoxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-3-methoxy-2,4,6-trimethyl-9-oxo-5,12-bis(triethylsilyloxy)tridecanoate
CID 134932846
4-[2-[5-[5-[2-Hydroxy-5-(1-hydroxyethyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid
CID 3075955
dimethyl (2S,3S)-2,3-dihydroxy-2-[(4R,5S)-5-[(4R)-2-[hydroxy(dimethyl)silyl]-2,6,8-trimethylnonan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanedioate
CID 68363366
dimethyl (2R,3R)-2,3-dihydroxy-2-[(4R,5S)-5-[(4R)-2-[hydroxy(dimethyl)silyl]-2,6,8-trimethylnonan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanedioate
CID 70954318
6-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-methoxyheptanoic acid
CID 101324724
4-[2-[Tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3-(2-methoxyethoxymethoxy)-3-methylbutyl]-5-(hydroxymethyl)oxolan-2-one
CID 5255891

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one (CID 134901494) is (5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one is CC[Si](CC)(CC)O[C@@H]1[C@H](C)[C@H]([C@]2(C)CC[C@H]([C@]3(C)CCC(=O)O3)O2)O[C@H]1[C@H](O)[C@@H](C)[C@H](OC)[C@@H](C)C1(C)OCCO1.
What is the InChIKey of (5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
The InChIKey is IRZJQAMXAYKPGT-ZQSWXKQGSA-N. The full InChI is InChI=1S/C32H58O9Si/c1-11-42(12-2,13-3)41-27-21(5)29(31(8)16-14-23(39-31)30(7)17-15-24(33)40-30)38-28(27)25(34)20(4)26(35-10)22(6)32(9)36-18-19-37-32/h20-23,25-29,34H,11-19H2,1-10H3/t20-,21+,22-,23-,25-,26+,27-,28+,29-,30+,31+/m1/s1.
What are the key properties of (5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
(5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one has a molecular weight of 614.89 g/mol, XLogP of 5.22, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 134901494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).