tert-butyl 2-[(1S,2R,3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethoxy-2,4-dimethyl-7-oxoheptyl]pyrrole-1-carboxylate

C32H61NO6Si2 — CID 102499956

IUPACtert-butyl 2-[(1S,2R,3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethoxy-2,4-dimethyl-7-oxoheptyl]pyrrole-1-carboxylate
SMILESCCOC(=O)CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C32H61NO6Si2/c1-17-36-26(34)21-20-23(2)27(38-40(13,14)31(7,8)9)24(3)28(39-41(15,16)32(10,11)12)25-19-18-22-33(25)29(35)37-30(4,5)6/h18-19,22-24,27-28H,17,20-21H2,1-16H3/t23-,24+,27+,28-/m0/s1
InChIKeyGFCYFMPQWDNFDR-COHKGRJRSA-N
MW612.01 g/mol
LogP9.34
Rot. Bonds12

About tert-butyl 2-[(1S,2R,3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethoxy-2,4-dimethyl-7-oxoheptyl]pyrrole-1-carboxylate

tert-butyl 2-[(1S,2R,3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethoxy-2,4-dimethyl-7-oxoheptyl]pyrrole-1-carboxylate (PubChem CID 102499956) has the molecular formula C32H61NO6Si2 and a molecular weight of 612.01 g/mol. Its IUPAC name is tert-butyl 2-[(1S,2R,3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethoxy-2,4-dimethyl-7-oxoheptyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,2R,3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethoxy-2,4-dimethyl-7-oxoheptyl]pyrrole-1-carboxylate
PubChem CID102499956
Molecular FormulaC32H61NO6Si2
Molecular Weight612.01 g/mol
Exact Mass611.40
IUPAC Nametert-butyl 2-[(1S,2R,3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethoxy-2,4-dimethyl-7-oxoheptyl]pyrrole-1-carboxylate
SMILESCCOC(=O)CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c1cccn1C(=O)OC(C)(C)C
InChIInChI=1S/C32H61NO6Si2/c1-17-36-26(34)21-20-23(2)27(38-40(13,14)31(7,8)9)24(3)28(39-41(15,16)32(10,11)12)25-19-18-22-33(25)29(35)37-30(4,5)6/h18-19,22-24,27-28H,17,20-21H2,1-16H3/t23-,24+,27+,28-/m0/s1
InChIKeyGFCYFMPQWDNFDR-COHKGRJRSA-N
XLogP9.34
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.01
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(1S,2R,3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethoxy-2,4-dimethyl-7-oxoheptyl]pyrrole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-(1-hydroxy-2-trimethylsilylethyl)pyrrole-1-carboxylate
CID 53242898
ethyl (4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-7-phenylheptanoate
CID 101483549
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10621099
ethyl 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533
tert-butyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyrrole-1-carboxylate
CID 171865401
tert-butyl 2-[(E)-1-hydroxy-2-methyl-3-oxo-5-phenylpent-4-enyl]pyrrole-1-carboxylate
CID 102510563
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
tert-butyl 2-[1-(1-benzofuran-2-yl)-3-methylbutyl]pyrrole-1-carboxylate
CID 71740402
(2R,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-oxo-9-phenylnonanal
CID 139258405
tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 167229169
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
ethyl (4S,5R)-5-[dimethyl(phenyl)silyl]-4-methyl-5-phenylpentanoate
CID 11725705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,2R,3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethoxy-2,4-dimethyl-7-oxoheptyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1S,2R,3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethoxy-2,4-dimethyl-7-oxoheptyl]pyrrole-1-carboxylate (CID 102499956) is tert-butyl 2-[(1S,2R,3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethoxy-2,4-dimethyl-7-oxoheptyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1S,2R,3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethoxy-2,4-dimethyl-7-oxoheptyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1S,2R,3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethoxy-2,4-dimethyl-7-oxoheptyl]pyrrole-1-carboxylate is CCOC(=O)CC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)c1cccn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1S,2R,3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethoxy-2,4-dimethyl-7-oxoheptyl]pyrrole-1-carboxylate?
The InChIKey is GFCYFMPQWDNFDR-COHKGRJRSA-N. The full InChI is InChI=1S/C32H61NO6Si2/c1-17-36-26(34)21-20-23(2)27(38-40(13,14)31(7,8)9)24(3)28(39-41(15,16)32(10,11)12)25-19-18-22-33(25)29(35)37-30(4,5)6/h18-19,22-24,27-28H,17,20-21H2,1-16H3/t23-,24+,27+,28-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,2R,3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethoxy-2,4-dimethyl-7-oxoheptyl]pyrrole-1-carboxylate?
tert-butyl 2-[(1S,2R,3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethoxy-2,4-dimethyl-7-oxoheptyl]pyrrole-1-carboxylate has a molecular weight of 612.01 g/mol, XLogP of 9.34, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,2R,3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-ethoxy-2,4-dimethyl-7-oxoheptyl]pyrrole-1-carboxylate is sourced from PubChem (CID 102499956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).