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

C30H59ClO11Si2 — CID 10032556

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]-6-[tert-butyl(dimethyl)silyl]oxy-5-chloro-3-hydroxy-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[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H59ClO11Si2/c1-28(2,3)43(11,12)38-16-18(31)23(37-17-35-9)22(33)21(26(34)36-10)19(32)15-20-24(42-44(13,14)29(4,5)6)25-27(39-20)41-30(7,8)40-25/h18-25,27,32-33H,15-17H2,1-14H3/t18-,19-,20-,21+,22-,23-,24+,25-,27-/m1/s1
InChIKeyAIMMIIQJYQJUBP-JYIPGFGZSA-N
MW687.42 g/mol
LogP4.77
Rot. Bonds15

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]-6-[tert-butyl(dimethyl)silyl]oxy-5-chloro-3-hydroxy-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]-6-[tert-butyl(dimethyl)silyl]oxy-5-chloro-3-hydroxy-4-(methoxymethoxy)hexanoate (PubChem CID 10032556) has the molecular formula C30H59ClO11Si2 and a molecular weight of 687.42 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]-6-[tert-butyl(dimethyl)silyl]oxy-5-chloro-3-hydroxy-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]-6-[tert-butyl(dimethyl)silyl]oxy-5-chloro-3-hydroxy-4-(methoxymethoxy)hexanoate
PubChem CID10032556
Molecular FormulaC30H59ClO11Si2
Molecular Weight687.42 g/mol
Exact Mass686.33
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]-6-[tert-butyl(dimethyl)silyl]oxy-5-chloro-3-hydroxy-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[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H59ClO11Si2/c1-28(2,3)43(11,12)38-16-18(31)23(37-17-35-9)22(33)21(26(34)36-10)19(32)15-20-24(42-44(13,14)29(4,5)6)25-27(39-20)41-30(7,8)40-25/h18-25,27,32-33H,15-17H2,1-14H3/t18-,19-,20-,21+,22-,23-,24+,25-,27-/m1/s1
InChIKeyAIMMIIQJYQJUBP-JYIPGFGZSA-N
XLogP4.77
TPSA131.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.42
LogP ≤ 54.77
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,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 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
(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)-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
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,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?
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]-6-[tert-butyl(dimethyl)silyl]oxy-5-chloro-3-hydroxy-4-(methoxymethoxy)hexanoate (CID 10032556) 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]-6-[tert-butyl(dimethyl)silyl]oxy-5-chloro-3-hydroxy-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]-6-[tert-butyl(dimethyl)silyl]oxy-5-chloro-3-hydroxy-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]-6-[tert-butyl(dimethyl)silyl]oxy-5-chloro-3-hydroxy-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[Si](C)(C)C(C)(C)C.
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]-6-[tert-butyl(dimethyl)silyl]oxy-5-chloro-3-hydroxy-4-(methoxymethoxy)hexanoate?
The InChIKey is AIMMIIQJYQJUBP-JYIPGFGZSA-N. The full InChI is InChI=1S/C30H59ClO11Si2/c1-28(2,3)43(11,12)38-16-18(31)23(37-17-35-9)22(33)21(26(34)36-10)19(32)15-20-24(42-44(13,14)29(4,5)6)25-27(39-20)41-30(7,8)40-25/h18-25,27,32-33H,15-17H2,1-14H3/t18-,19-,20-,21+,22-,23-,24+,25-,27-/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]-6-[tert-butyl(dimethyl)silyl]oxy-5-chloro-3-hydroxy-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]-6-[tert-butyl(dimethyl)silyl]oxy-5-chloro-3-hydroxy-4-(methoxymethoxy)hexanoate has a molecular weight of 687.42 g/mol, XLogP of 4.77, 15 rotatable bonds, 2 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]-6-[tert-butyl(dimethyl)silyl]oxy-5-chloro-3-hydroxy-4-(methoxymethoxy)hexanoate is sourced from PubChem (CID 10032556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).