(3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione

C24H35NO5Si — CID 14355164

IUPAC(3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](c1ccccc1)N1C(=O)[C@H]2OC3(CCCCC3)O[C@H]2C1=O
InChIInChI=1S/C24H35NO5Si/c1-23(2,3)31(4,5)28-16-18(17-12-8-6-9-13-17)25-21(26)19-20(22(25)27)30-24(29-19)14-10-7-11-15-24/h6,8-9,12-13,18-20H,7,10-11,14-16H2,1-5H3/t18-,19-,20+/m0/s1
InChIKeyWTEHHAWBECYMJU-SLFFLAALSA-N
MW445.63 g/mol
LogP4.56
Rot. Bonds5

About (3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione

(3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione (PubChem CID 14355164) has the molecular formula C24H35NO5Si and a molecular weight of 445.63 g/mol. Its IUPAC name is (3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
PubChem CID14355164
Molecular FormulaC24H35NO5Si
Molecular Weight445.63 g/mol
Exact Mass445.23
IUPAC Name(3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](c1ccccc1)N1C(=O)[C@H]2OC3(CCCCC3)O[C@H]2C1=O
InChIInChI=1S/C24H35NO5Si/c1-23(2,3)31(4,5)28-16-18(17-12-8-6-9-13-17)25-21(26)19-20(22(25)27)30-24(29-19)14-10-7-11-15-24/h6,8-9,12-13,18-20H,7,10-11,14-16H2,1-5H3/t18-,19-,20+/m0/s1
InChIKeyWTEHHAWBECYMJU-SLFFLAALSA-N
XLogP4.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-5-benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione
CID 12056364
(3aS,6aR)-5-benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
CID 14706775
(3aR,6aS)-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
CID 14355166
(3aR,6S,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-hydroxyspiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
CID 14355170
(3aS,6R,6aR)-6-hydroxy-5-[(1R)-2-hydroxy-1-phenylethyl]spiro[6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4-one
CID 14355175
[2-[(3S)-3,4-diacetyloxy-2,5-dioxopyrrolidin-1-yl]-2-phenylethyl] acetate
CID 370775
[2-(3,4-Diacetoxy-2,5-dioxo-pyrrolidin-1-yl)-2-phenyl-ethyl] acetate
CID 495123
(3aR,6R,6aR)-5-benzyl-2,2,6-trimethyl-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one
CID 11032662
2,2-dimethyl-5-(1-phenylethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-one
CID 14514303
5-Benzyl-2,2-dimethyl-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-4,6-dione
CID 44723398
5-Benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione;ethane
CID 144107512
5-Benzylspiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione
CID 14706774

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione?
The IUPAC name of (3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione (CID 14355164) is (3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione is CC(C)(C)[Si](C)(C)OC[C@@H](c1ccccc1)N1C(=O)[C@H]2OC3(CCCCC3)O[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione?
The InChIKey is WTEHHAWBECYMJU-SLFFLAALSA-N. The full InChI is InChI=1S/C24H35NO5Si/c1-23(2,3)31(4,5)28-16-18(17-12-8-6-9-13-17)25-21(26)19-20(22(25)27)30-24(29-19)14-10-7-11-15-24/h6,8-9,12-13,18-20H,7,10-11,14-16H2,1-5H3/t18-,19-,20+/m0/s1.
What are the key properties of (3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione?
(3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione has a molecular weight of 445.63 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]spiro[3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclohexane]-4,6-dione is sourced from PubChem (CID 14355164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).