tert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C24H45NO8Si — CID 135028601

IUPACtert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(O)[C@H]2OC(C)(C)O[C@H]2[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C24H45NO8Si/c1-21(2,3)32-20(27)25-15(17-18(19(25)26)31-24(9,10)30-17)16(14-13-28-23(7,8)29-14)33-34(11,12)22(4,5)6/h14-19,26H,13H2,1-12H3/t14-,15+,16-,17+,18+,19?/m1/s1
InChIKeyHWQFPVBLDFDBKE-VMNNRRDBSA-N
MW503.71 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 135028601) has the molecular formula C24H45NO8Si and a molecular weight of 503.71 g/mol. Its IUPAC name is tert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID135028601
Molecular FormulaC24H45NO8Si
Molecular Weight503.71 g/mol
Exact Mass503.29
IUPAC Nametert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(O)[C@H]2OC(C)(C)O[C@H]2[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C24H45NO8Si/c1-21(2,3)32-20(27)25-15(17-18(19(25)26)31-24(9,10)30-17)16(14-13-28-23(7,8)29-14)33-34(11,12)22(4,5)6/h14-19,26H,13H2,1-12H3/t14-,15+,16-,17+,18+,19?/m1/s1
InChIKeyHWQFPVBLDFDBKE-VMNNRRDBSA-N
XLogP3.99
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.71
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-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,5R,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-1-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 164682218
(1R,5R,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-1-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 164682219
tert-butyl (3aR,4R,6S,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 170851374
tert-butyl (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59807303
tert-butyl (3R,3aS,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59807329
tert-butyl (6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 173587582
tert-butyl (4S,5S)-4-[(R)-[(2S,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxyoxolan-2-yl]-hydroxymethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10624465
tert-butyl (4S,5S)-4-[(R)-[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxyoxolan-2-yl]-hydroxymethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10817246
tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(2S,3S)-2,3,4-trihydroxybutyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 10948008
tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(1R,2R)-1,2,4-trihydroxybutyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 10970082
tert-butyl (3aR,4R,6R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(3-hydroxypropyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11704969
tert-butyl (3aR,4S,6aS)-2,2-dimethyl-4-[(2R,3R)-2,3,4-trihydroxybutyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11782980

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 135028601) is tert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-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 (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C(O)[C@H]2OC(C)(C)O[C@H]2[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is HWQFPVBLDFDBKE-VMNNRRDBSA-N. The full InChI is InChI=1S/C24H45NO8Si/c1-21(2,3)32-20(27)25-15(17-18(19(25)26)31-24(9,10)30-17)16(14-13-28-23(7,8)29-14)33-34(11,12)22(4,5)6/h14-19,26H,13H2,1-12H3/t14-,15+,16-,17+,18+,19?/m1/s1.
What are the key properties of tert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 503.71 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6R,6aS)-6-[(S)-[tert-butyl(dimethyl)silyl]oxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 135028601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).