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

C24H45ClO11Si — CID 10370846

IUPACmethyl (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
SMILESCOCO[C@@H]([C@H](O)[C@@H](C(=O)OC)[C@H](O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C)[C@H](Cl)CO
InChIInChI=1S/C24H45ClO11Si/c1-23(2,3)37(8,9)36-19-15(33-22-20(19)34-24(4,5)35-22)10-14(27)16(21(29)31-7)17(28)18(13(25)11-26)32-12-30-6/h13-20,22,26-28H,10-12H2,1-9H3/t13-,14-,15-,16+,17-,18-,19+,20-,22-/m1/s1
InChIKeyWBTAYLCHNJQOLM-URPMCMFUSA-N
MW573.15 g/mol
LogP1.74
Rot. Bonds13

About 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

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 (PubChem CID 10370846) has the molecular formula C24H45ClO11Si and a molecular weight of 573.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID10370846
Molecular FormulaC24H45ClO11Si
Molecular Weight573.15 g/mol
Exact Mass572.24
IUPAC Namemethyl (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
SMILESCOCO[C@@H]([C@H](O)[C@@H](C(=O)OC)[C@H](O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C)[C@H](Cl)CO
InChIInChI=1S/C24H45ClO11Si/c1-23(2,3)37(8,9)36-19-15(33-22-20(19)34-24(4,5)35-22)10-14(27)16(21(29)31-7)17(28)18(13(25)11-26)32-12-30-6/h13-20,22,26-28H,10-12H2,1-9H3/t13-,14-,15-,16+,17-,18-,19+,20-,22-/m1/s1
InChIKeyWBTAYLCHNJQOLM-URPMCMFUSA-N
XLogP1.74
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.15
LogP ≤ 51.74
H-Bond Donors ≤ 53
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,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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
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
(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
Methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-[5-[1-hydroxy-4-[5-[1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate
CID 163053496
methyl (2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(1R,2R,4R)-1-hydroxy-4-[(4R,5R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methyl-3-oxopentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-methylpentanoate
CID 163053497

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCO[C@@H]([C@H](O)[C@@H](C(=O)OC)[C@H](O)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O[Si](C)(C)C(C)(C)C)[C@H](Cl)CO.
What is the InChIKey of 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?
The InChIKey is WBTAYLCHNJQOLM-URPMCMFUSA-N. The full InChI is InChI=1S/C24H45ClO11Si/c1-23(2,3)37(8,9)36-19-15(33-22-20(19)34-24(4,5)35-22)10-14(27)16(21(29)31-7)17(28)18(13(25)11-26)32-12-30-6/h13-20,22,26-28H,10-12H2,1-9H3/t13-,14-,15-,16+,17-,18-,19+,20-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 573.15 g/mol, XLogP of 1.74, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10370846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).