2-[(1R,2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxycyclopentyl]isoindole-1,3-dione

C37H49NO5Si2 — CID 131744158

IUPAC2-[(1R,2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxycyclopentyl]isoindole-1,3-dione
SMILESCO[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H49NO5Si2/c1-36(2,3)44(8,9)42-25-26-24-31(38-34(39)29-22-16-17-23-30(29)35(38)40)33(41-7)32(26)43-45(37(4,5)6,27-18-12-10-13-19-27)28-20-14-11-15-21-28/h10-23,26,31-33H,24-25H2,1-9H3/t26-,31-,32-,33+/m1/s1
InChIKeyDHJQFHQLUHIECE-SQOZHWTMSA-N
MW643.97 g/mol
LogP6.65
Rot. Bonds9

About 2-[(1R,2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxycyclopentyl]isoindole-1,3-dione

2-[(1R,2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxycyclopentyl]isoindole-1,3-dione (PubChem CID 131744158) has the molecular formula C37H49NO5Si2 and a molecular weight of 643.97 g/mol. Its IUPAC name is 2-[(1R,2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxycyclopentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R,2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxycyclopentyl]isoindole-1,3-dione
PubChem CID131744158
Molecular FormulaC37H49NO5Si2
Molecular Weight643.97 g/mol
Exact Mass643.31
IUPAC Name2-[(1R,2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxycyclopentyl]isoindole-1,3-dione
SMILESCO[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C37H49NO5Si2/c1-36(2,3)44(8,9)42-25-26-24-31(38-34(39)29-22-16-17-23-30(29)35(38)40)33(41-7)32(26)43-45(37(4,5)6,27-18-12-10-13-19-27)28-20-14-11-15-21-28/h10-23,26,31-33H,24-25H2,1-9H3/t26-,31-,32-,33+/m1/s1
InChIKeyDHJQFHQLUHIECE-SQOZHWTMSA-N
XLogP6.65
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.97
LogP ≤ 56.65
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

2-[(1R,2S,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 58951233
tert-butyl-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]methoxy]-diphenylsilane
CID 102242282
(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70653983
(1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 11035946
(1R,2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclopentane-1-carbaldehyde
CID 24854156
tert-butyl-[[(3R,4R)-4-methoxyoxolan-3-yl]methoxy]-diphenylsilane
CID 67077747
benzyl N-[2-[tert-butyl(diphenyl)silyl]oxy-4-(1,3-dioxoisoindol-2-yl)cyclopentyl]carbamate
CID 142544416
tert-butyl-[(2R,3S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(Z)-prop-1-enyl]oxolan-3-yl]oxy-diphenylsilane
CID 101161585
cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
[(1R,3R,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-2-methylidenecyclopentyl] formate
CID 56655331
tert-butyl (2R,3R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-4-oxoazetidine-1-carboxylate
CID 11421732
(3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-one
CID 10907211

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxycyclopentyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1R,2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxycyclopentyl]isoindole-1,3-dione (CID 131744158) is 2-[(1R,2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxycyclopentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R,2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxycyclopentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R,2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxycyclopentyl]isoindole-1,3-dione is CO[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1R,2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxycyclopentyl]isoindole-1,3-dione?
The InChIKey is DHJQFHQLUHIECE-SQOZHWTMSA-N. The full InChI is InChI=1S/C37H49NO5Si2/c1-36(2,3)44(8,9)42-25-26-24-31(38-34(39)29-22-16-17-23-30(29)35(38)40)33(41-7)32(26)43-45(37(4,5)6,27-18-12-10-13-19-27)28-20-14-11-15-21-28/h10-23,26,31-33H,24-25H2,1-9H3/t26-,31-,32-,33+/m1/s1.
What are the key properties of 2-[(1R,2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxycyclopentyl]isoindole-1,3-dione?
2-[(1R,2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxycyclopentyl]isoindole-1,3-dione has a molecular weight of 643.97 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3R,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxycyclopentyl]isoindole-1,3-dione is sourced from PubChem (CID 131744158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).