1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol

C33H48NO6Si+ — CID 135028417

IUPAC1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol
SMILESC=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(O)CC1[NH2+][C@H](C2COC(C)(C)O2)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C33H47NO6Si/c1-22(20-37-41(31(2,3)4,23-15-11-9-12-16-23)24-17-13-10-14-18-24)26(35)19-25-29-30(40-33(7,8)39-29)28(34-25)27-21-36-32(5,6)38-27/h9-18,25-30,34-35H,1,19-21H2,2-8H3/p+1/t25?,26?,27?,28-,29?,30+/m1/s1
InChIKeyMURHFOZQMXZXRO-NTYPJXMKSA-O
MW582.83 g/mol
LogP2.86
Rot. Bonds9

About 1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol

1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol (PubChem CID 135028417) has the molecular formula C33H48NO6Si+ and a molecular weight of 582.83 g/mol. Its IUPAC name is 1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol.

Molecular Properties

Compound Name1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol
PubChem CID135028417
Molecular FormulaC33H48NO6Si+
Molecular Weight582.83 g/mol
Exact Mass582.32
IUPAC Name1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol
SMILESC=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(O)CC1[NH2+][C@H](C2COC(C)(C)O2)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C33H47NO6Si/c1-22(20-37-41(31(2,3)4,23-15-11-9-12-16-23)24-17-13-10-14-18-24)26(35)19-25-29-30(40-33(7,8)39-29)28(34-25)27-21-36-32(5,6)38-27/h9-18,25-30,34-35H,1,19-21H2,2-8H3/p+1/t25?,26?,27?,28-,29?,30+/m1/s1
InChIKeyMURHFOZQMXZXRO-NTYPJXMKSA-O
XLogP2.86
TPSA82.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.83
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol 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-[2-[(1S,2S,6R,10S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethoxy]-diphenylsilane
CID 11081133
1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol
CID 135028418

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol?
The IUPAC name of 1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol (CID 135028417) is 1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol.
What is the SMILES notation for 1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol?
The canonical SMILES for 1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol is C=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(O)CC1[NH2+][C@H](C2COC(C)(C)O2)[C@@H]2OC(C)(C)OC12.
What is the InChIKey of 1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol?
The InChIKey is MURHFOZQMXZXRO-NTYPJXMKSA-O. The full InChI is InChI=1S/C33H47NO6Si/c1-22(20-37-41(31(2,3)4,23-15-11-9-12-16-23)24-17-13-10-14-18-24)26(35)19-25-29-30(40-33(7,8)39-29)28(34-25)27-21-36-32(5,6)38-27/h9-18,25-30,34-35H,1,19-21H2,2-8H3/p+1/t25?,26?,27?,28-,29?,30+/m1/s1.
What are the key properties of 1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol?
1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol has a molecular weight of 582.83 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol is sourced from PubChem (CID 135028417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).