methyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate

C24H43ClO11Si — CID 10076756

IUPACmethyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate
SMILESCOCO[C@H]1[C@@H]([C@@H](C(=O)OC)[C@H](O)C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C)OC(O)[C@H]1Cl
InChIInChI=1S/C24H43ClO11Si/c1-23(2,3)37(8,9)36-16-13(32-22-19(16)34-24(4,5)35-22)10-12(26)14(20(27)30-7)17-18(31-11-29-6)15(25)21(28)33-17/h12-19,21-22,26,28H,10-11H2,1-9H3/t12-,13-,14+,15+,16+,17-,18-,19-,21?,22-/m1/s1
InChIKeyREGZTUANUYWVTM-LYWQWZPPSA-N
MW571.14 g/mol
LogP2.11
Rot. Bonds10

About methyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate

methyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate (PubChem CID 10076756) has the molecular formula C24H43ClO11Si and a molecular weight of 571.14 g/mol. Its IUPAC name is methyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate
PubChem CID10076756
Molecular FormulaC24H43ClO11Si
Molecular Weight571.14 g/mol
Exact Mass570.23
IUPAC Namemethyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate
SMILESCOCO[C@H]1[C@@H]([C@@H](C(=O)OC)[C@H](O)C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C)OC(O)[C@H]1Cl
InChIInChI=1S/C24H43ClO11Si/c1-23(2,3)37(8,9)36-16-13(32-22-19(16)34-24(4,5)35-22)10-12(26)14(20(27)30-7)17-18(31-11-29-6)15(25)21(28)33-17/h12-19,21-22,26,28H,10-11H2,1-9H3/t12-,13-,14+,15+,16+,17-,18-,19-,21?,22-/m1/s1
InChIKeyREGZTUANUYWVTM-LYWQWZPPSA-N
XLogP2.11
TPSA131.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.14
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate with MolForge

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Related Compounds

(1R,5S,6R,7R)-4-[(1S)-2-[(3aR,5S,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxyethyl]-7-chloro-6-(methoxymethoxy)-2,8-dioxabicyclo[3.2.1]octan-3-one
CID 9984738
(2R,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 10008354
methyl (2S,3R,4S,5R)-2-[(1R)-2-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxyethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5-chloro-3-hydroxy-4-(methoxymethoxy)hexanoate
CID 10032556
(2S,3S)-2-[(3aS,4R,6S,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 10053899
methyl (2S,3R,4S)-2-[(1R)-2-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxyethyl]-3-hydroxy-4-(methoxymethoxy)-4-[(2S)-oxiran-2-yl]butanoate
CID 10098690
methyl (2S,3R,4S,5R)-2-[(1R)-2-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-triethylsilyloxyethyl]-5-chloro-4-(methoxymethoxy)-3,6-bis(triethylsilyloxy)hexanoate
CID 10328429
(1S,4S,5R,6S,7S)-4-[(1R)-2-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxyethyl]-7-chloro-6-(methoxymethoxy)-2,8-dioxabicyclo[3.2.1]octan-3-one
CID 10347198
methyl (2S,3R,4S,5R)-2-[(1R)-2-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxyethyl]-5-chloro-3,6-dihydroxy-4-(methoxymethoxy)hexanoate
CID 10370846
(2S,3R)-2-[(3aR,4S,6R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 10370928
(3S,4R,5S)-3-[(1R)-2-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxyethyl]-5-[(1R)-1-chloro-2-hydroxyethyl]-4-hydroxyoxolan-2-one
CID 11755590
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-5-[(2S,4R,5S,6R)-5-chloro-2-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-3-methyl-2-oxopentyl]oxolan-2-one
CID 101424036

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate?
The IUPAC name of methyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate (CID 10076756) is methyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate.
What is the SMILES notation for methyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate?
The canonical SMILES for methyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate is COCO[C@H]1[C@@H]([C@@H](C(=O)OC)[C@H](O)C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O[Si](C)(C)C(C)(C)C)OC(O)[C@H]1Cl.
What is the InChIKey of methyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate?
The InChIKey is REGZTUANUYWVTM-LYWQWZPPSA-N. The full InChI is InChI=1S/C24H43ClO11Si/c1-23(2,3)37(8,9)36-16-13(32-22-19(16)34-24(4,5)35-22)10-12(26)14(20(27)30-7)17-18(31-11-29-6)15(25)21(28)33-17/h12-19,21-22,26,28H,10-11H2,1-9H3/t12-,13-,14+,15+,16+,17-,18-,19-,21?,22-/m1/s1.
What are the key properties of methyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate?
methyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate has a molecular weight of 571.14 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate is sourced from PubChem (CID 10076756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).