(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

C21H37ClO9Si — CID 11755590

IUPAC(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
SMILESCC1(C)O[C@H]2O[C@H](C[C@@H](O)[C@@H]3C(=O)O[C@H]([C@H](Cl)CO)[C@@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C21H37ClO9Si/c1-20(2,3)32(6,7)31-16-12(27-19-17(16)29-21(4,5)30-19)8-11(24)13-14(25)15(10(22)9-23)28-18(13)26/h10-17,19,23-25H,8-9H2,1-7H3/t10-,11-,12-,13+,14-,15-,16+,17-,19-/m1/s1
InChIKeyLMIPQXSQRBTVFI-BPOWVAMNSA-N
MW497.06 g/mol
LogP1.51
Rot. Bonds7

About (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

(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 (PubChem CID 11755590) has the molecular formula C21H37ClO9Si and a molecular weight of 497.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11755590
Molecular FormulaC21H37ClO9Si
Molecular Weight497.06 g/mol
Exact Mass496.19
IUPAC Name(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
SMILESCC1(C)O[C@H]2O[C@H](C[C@@H](O)[C@@H]3C(=O)O[C@H]([C@H](Cl)CO)[C@@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C21H37ClO9Si/c1-20(2,3)32(6,7)31-16-12(27-19-17(16)29-21(4,5)30-19)8-11(24)13-14(25)15(10(22)9-23)28-18(13)26/h10-17,19,23-25H,8-9H2,1-7H3/t10-,11-,12-,13+,14-,15-,16+,17-,19-/m1/s1
InChIKeyLMIPQXSQRBTVFI-BPOWVAMNSA-N
XLogP1.51
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.06
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 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)-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
(3aS,5S,6R,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-5,6a-diethyl-6-hydroxy-3,6-dihydrofuro[3,2-b]furan-2-one
CID 11178273
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2O[C@H](C[C@@H](O)[C@@H]3C(=O)O[C@H]([C@H](Cl)CO)[C@@H]3O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is LMIPQXSQRBTVFI-BPOWVAMNSA-N. The full InChI is InChI=1S/C21H37ClO9Si/c1-20(2,3)32(6,7)31-16-12(27-19-17(16)29-21(4,5)30-19)8-11(24)13-14(25)15(10(22)9-23)28-18(13)26/h10-17,19,23-25H,8-9H2,1-7H3/t10-,11-,12-,13+,14-,15-,16+,17-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 497.06 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11755590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).