(2R)-1-[(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]-3-[(4R,5S)-5-[(1R)-1-chloro-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol

C24H43ClO8Si — CID 11756522

IUPAC(2R)-1-[(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]-3-[(4R,5S)-5-[(1R)-1-chloro-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol
SMILESC=C([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]1OC(C)(C)O[C@@H]1[C@H](Cl)CO
InChIInChI=1S/C24H43ClO8Si/c1-13(17-18(14(25)12-26)30-23(5,6)29-17)15(27)11-16-19(33-34(9,10)22(2,3)4)20-21(28-16)32-24(7,8)31-20/h14-21,26-27H,1,11-12H2,2-10H3/t14-,15-,16-,17-,18-,19+,20-,21-/m1/s1
InChIKeyCYGAUXRSJDWNJM-SABPTEDYSA-N
MW523.14 g/mol
LogP3.68
Rot. Bonds8

About (2R)-1-[(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]-3-[(4R,5S)-5-[(1R)-1-chloro-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol

(2R)-1-[(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]-3-[(4R,5S)-5-[(1R)-1-chloro-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol (PubChem CID 11756522) has the molecular formula C24H43ClO8Si and a molecular weight of 523.14 g/mol. Its IUPAC name is (2R)-1-[(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]-3-[(4R,5S)-5-[(1R)-1-chloro-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol.

Molecular Properties

Compound Name(2R)-1-[(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]-3-[(4R,5S)-5-[(1R)-1-chloro-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol
PubChem CID11756522
Molecular FormulaC24H43ClO8Si
Molecular Weight523.14 g/mol
Exact Mass522.24
IUPAC Name(2R)-1-[(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]-3-[(4R,5S)-5-[(1R)-1-chloro-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol
SMILESC=C([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]1OC(C)(C)O[C@@H]1[C@H](Cl)CO
InChIInChI=1S/C24H43ClO8Si/c1-13(17-18(14(25)12-26)30-23(5,6)29-17)15(27)11-16-19(33-34(9,10)22(2,3)4)20-21(28-16)32-24(7,8)31-20/h14-21,26-27H,1,11-12H2,2-10H3/t14-,15-,16-,17-,18-,19+,20-,21-/m1/s1
InChIKeyCYGAUXRSJDWNJM-SABPTEDYSA-N
XLogP3.68
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.14
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-1-[(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]-3-[(4R,5S)-5-[(1R)-1-chloro-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(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]-3-[(4R,5S)-5-[(1R)-1-chloro-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
The IUPAC name of (2R)-1-[(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]-3-[(4R,5S)-5-[(1R)-1-chloro-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol (CID 11756522) is (2R)-1-[(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]-3-[(4R,5S)-5-[(1R)-1-chloro-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol.
What is the SMILES notation for (2R)-1-[(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]-3-[(4R,5S)-5-[(1R)-1-chloro-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
The canonical SMILES for (2R)-1-[(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]-3-[(4R,5S)-5-[(1R)-1-chloro-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol is C=C([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]1OC(C)(C)O[C@@H]1[C@H](Cl)CO.
What is the InChIKey of (2R)-1-[(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]-3-[(4R,5S)-5-[(1R)-1-chloro-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
The InChIKey is CYGAUXRSJDWNJM-SABPTEDYSA-N. The full InChI is InChI=1S/C24H43ClO8Si/c1-13(17-18(14(25)12-26)30-23(5,6)29-17)15(27)11-16-19(33-34(9,10)22(2,3)4)20-21(28-16)32-24(7,8)31-20/h14-21,26-27H,1,11-12H2,2-10H3/t14-,15-,16-,17-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2R)-1-[(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]-3-[(4R,5S)-5-[(1R)-1-chloro-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol?
(2R)-1-[(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]-3-[(4R,5S)-5-[(1R)-1-chloro-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol has a molecular weight of 523.14 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(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]-3-[(4R,5S)-5-[(1R)-1-chloro-2-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-ol is sourced from PubChem (CID 11756522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).