tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C33H47NO6Si — CID 102190419

IUPACtert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESC=CC[C@H](O)[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C33H47NO6Si/c1-10-17-26(35)27-29-28(38-33(8,9)39-29)25(34(27)30(36)40-31(2,3)4)22-37-41(32(5,6)7,23-18-13-11-14-19-23)24-20-15-12-16-21-24/h10-16,18-21,25-29,35H,1,17,22H2,2-9H3/t25-,26-,27-,28-,29+/m0/s1
InChIKeyMMVOGRHYNWJRMA-MYHRABSESA-N
MW581.83 g/mol
LogP5.01
Rot. Bonds8

About tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 102190419) has the molecular formula C33H47NO6Si and a molecular weight of 581.83 g/mol. Its IUPAC name is tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID102190419
Molecular FormulaC33H47NO6Si
Molecular Weight581.83 g/mol
Exact Mass581.32
IUPAC Nametert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESC=CC[C@H](O)[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C33H47NO6Si/c1-10-17-26(35)27-29-28(38-33(8,9)39-29)25(34(27)30(36)40-31(2,3)4)22-37-41(32(5,6)7,23-18-13-11-14-19-23)24-20-15-12-16-21-24/h10-16,18-21,25-29,35H,1,17,22H2,2-9H3/t25-,26-,27-,28-,29+/m0/s1
InChIKeyMMVOGRHYNWJRMA-MYHRABSESA-N
XLogP5.01
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.83
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

(1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol
CID 135028278
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 10769369
tert-butyl (3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(cyanomethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 58676031
tert-butyl (2R,3S)-3-{[tert-butyl(diphenyl)silyl]oxy}-2-[(2-hydroxyethoxy)methyl]pyrrolidine-1-carboxylate
CID 86634395
tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-hydroxypropoxy)pyrrolidine-1-carboxylate
CID 172108339
tert-butyl (5S)-2-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5-[(1R)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 178105872
tert-butyl (2R,3R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,4-bis(methoxymethoxy)pyrrolidine-1-carboxylate
CID 11028231
tert-butyl (3aR,4R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 16069461
tert-butyl (2S,4R)-2-[3-hydroxy-1-(2-methoxyethoxymethoxy)-2-phenylselanylpropyl]-4-tri(propan-2-yl)silyloxypyrrolidine-1-carboxylate
CID 16748766
tert-butyl (3aR,4R,6R,6aS)-6-but-3-enyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25023184
tert-butyl (3aR,4R,6S,6aS)-6-but-3-enyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25023241
benzyl (3aS,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 44206650

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 102190419) is tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is C=CC[C@H](O)[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is MMVOGRHYNWJRMA-MYHRABSESA-N. The full InChI is InChI=1S/C33H47NO6Si/c1-10-17-26(35)27-29-28(38-33(8,9)39-29)25(34(27)30(36)40-31(2,3)4)22-37-41(32(5,6)7,23-18-13-11-14-19-23)24-20-15-12-16-21-24/h10-16,18-21,25-29,35H,1,17,22H2,2-9H3/t25-,26-,27-,28-,29+/m0/s1.
What are the key properties of tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 581.83 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4S,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 102190419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).