1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one

C31H41NO4Si — CID 177409965

IUPAC1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one
SMILESC=CCC(=O)N1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1/C=C\C
InChIInChI=1S/C31H41NO4Si/c1-8-16-25-28-29(36-31(6,7)35-28)26(32(25)27(33)17-9-2)22-34-37(30(3,4)5,23-18-12-10-13-19-23)24-20-14-11-15-21-24/h8-16,18-21,25-26,28-29H,2,17,22H2,1,3-7H3/b16-8-/t25-,26+,28-,29+/m0/s1
InChIKeyOFEZLRLGSLCYCW-RRZBXFDASA-N
MW519.76 g/mol
LogP4.81
Rot. Bonds8

About 1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one

1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one (PubChem CID 177409965) has the molecular formula C31H41NO4Si and a molecular weight of 519.76 g/mol. Its IUPAC name is 1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one
PubChem CID177409965
Molecular FormulaC31H41NO4Si
Molecular Weight519.76 g/mol
Exact Mass519.28
IUPAC Name1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one
SMILESC=CCC(=O)N1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1/C=C\C
InChIInChI=1S/C31H41NO4Si/c1-8-16-25-28-29(36-31(6,7)35-28)26(32(25)27(33)17-9-2)22-34-37(30(3,4)5,23-18-12-10-13-19-23)24-20-14-11-15-21-24/h8-16,18-21,25-26,28-29H,2,17,22H2,1,3-7H3/b16-8-/t25-,26+,28-,29+/m0/s1
InChIKeyOFEZLRLGSLCYCW-RRZBXFDASA-N
XLogP4.81
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.76
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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CID 170982754
1-[(1R,2R,6R,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4-dimethyl-3,5,8-trioxa-14-azatricyclo[7.5.0.02,6]tetradec-11-en-14-yl]ethanone
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CID 11059672
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 (3aR,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 25023182
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
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tert-butyl (3aS,6S,6aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
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[(3aS,4S,6R,6aR)-5-but-3-enyl-2,2-dimethyl-4-[(E)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 102150868

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one?
The IUPAC name of 1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one (CID 177409965) is 1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one?
The canonical SMILES for 1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one is C=CCC(=O)N1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1/C=C\C.
What is the InChIKey of 1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one?
The InChIKey is OFEZLRLGSLCYCW-RRZBXFDASA-N. The full InChI is InChI=1S/C31H41NO4Si/c1-8-16-25-28-29(36-31(6,7)35-28)26(32(25)27(33)17-9-2)22-34-37(30(3,4)5,23-18-12-10-13-19-23)24-20-14-11-15-21-24/h8-16,18-21,25-26,28-29H,2,17,22H2,1,3-7H3/b16-8-/t25-,26+,28-,29+/m0/s1.
What are the key properties of 1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one?
1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one has a molecular weight of 519.76 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-[(Z)-prop-1-enyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]but-3-en-1-one is sourced from PubChem (CID 177409965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).