(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one

C41H80O4Si3 — CID 54269931

IUPAC(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one
SMILESCCCC1(C(CC=C[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]2CC=CCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C41H80O4Si3/c1-17-28-41(29-24-30-41)37(45-48(15,16)40(8,9)10)27-23-26-34-33(35(42)32-36(34)44-47(13,14)39(5,6)7)25-21-19-18-20-22-31-43-46(11,12)38(2,3)4/h19,21,23,26,33-34,36-37H,17-18,20,22,24-25,27-32H2,1-16H3/t33-,34-,36-,37?/m1/s1
InChIKeyRJKHDXSOSUVELY-UIEQTZGQSA-N
MW721.34 g/mol
LogP13.03
Rot. Bonds18

About (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one

(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one (PubChem CID 54269931) has the molecular formula C41H80O4Si3 and a molecular weight of 721.34 g/mol. Its IUPAC name is (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one
PubChem CID54269931
Molecular FormulaC41H80O4Si3
Molecular Weight721.34 g/mol
Exact Mass720.54
IUPAC Name(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one
SMILESCCCC1(C(CC=C[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]2CC=CCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C41H80O4Si3/c1-17-28-41(29-24-30-41)37(45-48(15,16)40(8,9)10)27-23-26-34-33(35(42)32-36(34)44-47(13,14)39(5,6)7)25-21-19-18-20-22-31-43-46(11,12)38(2,3)4/h19,21,23,26,33-34,36-37H,17-18,20,22,24-25,27-32H2,1-16H3/t33-,34-,36-,37?/m1/s1
InChIKeyRJKHDXSOSUVELY-UIEQTZGQSA-N
XLogP13.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.34
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one with MolForge

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Related Compounds

methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
CID 10940779
(Z)-7-[(1R,2R,3R)-3-[Tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 12017624
Prostaglandin E2, 3TMS
CID 5376478
(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one
CID 11436361
(5R,6R,9R,10R)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]dec-7-en-4-one
CID 25022823
(5S,6S,9S,10S)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]dec-7-en-4-one
CID 44516379
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one
CID 44604916
(2R)-2-[2-[(1S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohex-3-en-1-one
CID 57413056
(4R)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one
CID 134855675
methyl (E)-7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]hept-4-enoate
CID 134902434
(1S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one
CID 164667421
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one
CID 10929810

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one (CID 54269931) is (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one is CCCC1(C(CC=C[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]2CC=CCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC1.
What is the InChIKey of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one?
The InChIKey is RJKHDXSOSUVELY-UIEQTZGQSA-N. The full InChI is InChI=1S/C41H80O4Si3/c1-17-28-41(29-24-30-41)37(45-48(15,16)40(8,9)10)27-23-26-34-33(35(42)32-36(34)44-47(13,14)39(5,6)7)25-21-19-18-20-22-31-43-46(11,12)38(2,3)4/h19,21,23,26,33-34,36-37H,17-18,20,22,24-25,27-32H2,1-16H3/t33-,34-,36-,37?/m1/s1.
What are the key properties of (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one?
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one has a molecular weight of 721.34 g/mol, XLogP of 13.03, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 54269931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).