methyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate

C26H32O3Si — CID 171612451

IUPACmethyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate
SMILESCOC(=O)C1=CCC2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC12
InChIInChI=1S/C26H32O3Si/c1-26(2,3)30(21-11-7-5-8-12-21,22-13-9-6-10-14-22)29-20-17-19-15-16-23(24(19)18-20)25(27)28-4/h5-14,16,19-20,24H,15,17-18H2,1-4H3
InChIKeyNZMAEAUDGCMIKE-UHFFFAOYSA-N
MW420.63 g/mol
LogP4.46
Rot. Bonds5

About methyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate

methyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate (PubChem CID 171612451) has the molecular formula C26H32O3Si and a molecular weight of 420.63 g/mol. Its IUPAC name is methyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate
PubChem CID171612451
Molecular FormulaC26H32O3Si
Molecular Weight420.63 g/mol
Exact Mass420.21
IUPAC Namemethyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate
SMILESCOC(=O)C1=CCC2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC12
InChIInChI=1S/C26H32O3Si/c1-26(2,3)30(21-11-7-5-8-12-21,22-13-9-6-10-14-22)29-20-17-19-15-16-23(24(19)18-20)25(27)28-4/h5-14,16,19-20,24H,15,17-18H2,1-4H3
InChIKeyNZMAEAUDGCMIKE-UHFFFAOYSA-N
XLogP4.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate with MolForge

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Related Compounds

[(1S,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methoxycarbonylcyclopent-2-en-1-yl]-dimethylsulfanium
CID 23256427
methyl (4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-(dimethylamino)cyclopentene-1-carboxylate
CID 23256423
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 58715061
methyl 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 21062599
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
1-[(1R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-6-bicyclo[3.1.0]hexanyl]ethanone
CID 129323384
methyl (5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxycyclohexene-1-carboxylate
CID 54720201
(3-bromocyclobutyl)oxy-tert-butyl-diphenylsilane
CID 142577121
tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853
methyl (1R,4aS,6S,7R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 171783207
4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diamine;4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diol
CID 159197453

Frequently Asked Questions

What is the IUPAC name of methyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate?
The IUPAC name of methyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate (CID 171612451) is methyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate.
What is the SMILES notation for methyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate?
The canonical SMILES for methyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate is COC(=O)C1=CCC2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC12.
What is the InChIKey of methyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate?
The InChIKey is NZMAEAUDGCMIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O3Si/c1-26(2,3)30(21-11-7-5-8-12-21,22-13-9-6-10-14-22)29-20-17-19-15-16-23(24(19)18-20)25(27)28-4/h5-14,16,19-20,24H,15,17-18H2,1-4H3.
What are the key properties of methyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate?
methyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate has a molecular weight of 420.63 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydropentalene-1-carboxylate is sourced from PubChem (CID 171612451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).