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

C32H56O9Si — CID 11017530

IUPAC(5S)-5-[(2R,5S)-5-[(2R,3R,4R,5R)-5-[(2S,3S,4R)-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-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]1C(=O)[C@@H](C)[C@H](OC)[C@@H](C)C1(C)OCCO1
InChIInChI=1S/C32H56O9Si/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/h20-23,26-29H,11-19H2,1-10H3/t20-,21+,22-,23-,26+,27-,28+,29-,30+,31+/m1/s1
InChIKeyBSBVVZYQMZZHEK-HNWWICPDSA-N
MW612.88 g/mol
LogP5.43
Rot. Bonds13

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

(5S)-5-[(2R,5S)-5-[(2R,3R,4R,5R)-5-[(2S,3S,4R)-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one (PubChem CID 11017530) has the molecular formula C32H56O9Si and a molecular weight of 612.88 g/mol. Its IUPAC name is (5S)-5-[(2R,5S)-5-[(2R,3R,4R,5R)-5-[(2S,3S,4R)-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-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,5R)-5-[(2S,3S,4R)-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
PubChem CID11017530
Molecular FormulaC32H56O9Si
Molecular Weight612.88 g/mol
Exact Mass612.37
IUPAC Name(5S)-5-[(2R,5S)-5-[(2R,3R,4R,5R)-5-[(2S,3S,4R)-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-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]1C(=O)[C@@H](C)[C@H](OC)[C@@H](C)C1(C)OCCO1
InChIInChI=1S/C32H56O9Si/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/h20-23,26-29H,11-19H2,1-10H3/t20-,21+,22-,23-,26+,27-,28+,29-,30+,31+/m1/s1
InChIKeyBSBVVZYQMZZHEK-HNWWICPDSA-N
XLogP5.43
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.88
LogP ≤ 55.43
H-Bond Donors ≤ 50
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,5R)-5-[(2S,3S,4R)-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one with MolForge

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Related Compounds

methyl (4R,5S)-5-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-triethylsilyloxypropan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11539292
(3aR,6R,6aS)-3a-[(3aS,4R,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-trimethylsilyloxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 11734627
methyl (1S,2S,6S,9R,11S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 17759245
(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
2,2:5,6-Di-O-isopropylidene-2-C-hydroxymethyl-D-glucono-1,4-lactone
CID 139067157
8-Ethyl-22-methoxy-4,10,14,16,21,23,25-heptamethyl-19,28,29,30,31-pentaoxapentacyclo[22.3.1.11,4.15,8.19,12]hentriacontane-13,17,20,26-tetrone
CID 67678703
methyl (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-methoxy-3,5-dimethyl-6-(2-trimethylsilylethoxymethoxymethyl)oxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-(methoxymethoxy)-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoate
CID 10963993
(5S)-5-[(2R,5S)-5-[(2R,3S,4R,5R)-5-[(2S,3S,4S,5R,6S)-4,6-dimethoxy-3,5,6-trimethyloxan-2-yl]-4-methoxy-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-triethylsilyloxyhexan-2-one
CID 10984968
(5S)-5-[(2R,5S)-5-[(2R,3R,4R,5S)-5-[(1S,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 11093311
propan-2-yl 3-[(4R,5R)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 11113511
methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate
CID 11178343
ditert-butyl (2S,3S)-3-[(2R,3R,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxooxolan-2-yl]-1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
CID 11331733

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R,5S)-5-[(2R,3R,4R,5R)-5-[(2S,3S,4R)-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-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,5R)-5-[(2S,3S,4R)-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one (CID 11017530) is (5S)-5-[(2R,5S)-5-[(2R,3R,4R,5R)-5-[(2S,3S,4R)-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-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,5R)-5-[(2S,3S,4R)-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-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,5R)-5-[(2S,3S,4R)-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-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]1C(=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,5R)-5-[(2S,3S,4R)-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
The InChIKey is BSBVVZYQMZZHEK-HNWWICPDSA-N. The full InChI is InChI=1S/C32H56O9Si/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/h20-23,26-29H,11-19H2,1-10H3/t20-,21+,22-,23-,26+,27-,28+,29-,30+,31+/m1/s1.
What are the key properties of (5S)-5-[(2R,5S)-5-[(2R,3R,4R,5R)-5-[(2S,3S,4R)-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
(5S)-5-[(2R,5S)-5-[(2R,3R,4R,5R)-5-[(2S,3S,4R)-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one has a molecular weight of 612.88 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 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,5R)-5-[(2S,3S,4R)-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-3-methyl-4-triethylsilyloxyoxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 11017530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).