cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one

C24H44O3Si — CID 25112424

IUPACcis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one
SMILESC=CCC[C@]1(C)CCC(=O)[C@H]1[C@H](O)C[C@H](C)CC(C=C)O[Si](CC)(CC)CC
InChIInChI=1S/C24H44O3Si/c1-8-13-15-24(7)16-14-21(25)23(24)22(26)18-19(6)17-20(9-2)27-28(10-3,11-4)12-5/h8-9,19-20,22-23,26H,1-2,10-18H2,3-7H3/t19-,20?,22-,23+,24-/m1/s1
InChIKeyJKLUQRKSQXKAAY-WZIRNPQZSA-N
MW408.70 g/mol
LogP6.29
Rot. Bonds14

About cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one

cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one (PubChem CID 25112424) has the molecular formula C24H44O3Si and a molecular weight of 408.70 g/mol. Its IUPAC name is cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one
PubChem CID25112424
Molecular FormulaC24H44O3Si
Molecular Weight408.70 g/mol
Exact Mass408.31
IUPAC Namecis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one
SMILESC=CCC[C@]1(C)CCC(=O)[C@H]1[C@H](O)C[C@H](C)CC(C=C)O[Si](CC)(CC)CC
InChIInChI=1S/C24H44O3Si/c1-8-13-15-24(7)16-14-21(25)23(24)22(26)18-19(6)17-20(9-2)27-28(10-3,11-4)12-5/h8-9,19-20,22-23,26H,1-2,10-18H2,3-7H3/t19-,20?,22-,23+,24-/m1/s1
InChIKeyJKLUQRKSQXKAAY-WZIRNPQZSA-N
XLogP6.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.70
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-(Cyclohexyl(hydroxy)methyl)-3-(4-((triisopropylsilyl)oxy)-1-butenyl)cyclopentanone
CID 5469502
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 18393301
(3R,4R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,4,6-trimethyl-8-methylidenedec-1-en-5-one
CID 10450816
(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 11168534
(3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one
CID 25112425
2-[(E,2R,3R)-1-hydroxy-2-propan-2-yl-3-triethylsilyloxyhex-4-enyl]cyclopentan-1-one
CID 44516075
cis-(2S,3S)-2-[(1S,2R)-1-hydroxy-2-propan-2-ylpent-4-enyl]-3-(3-trimethylsilylprop-1-en-2-yl)cyclopentan-1-one
CID 102523294
(2R,5S,6R,9R)-1,9-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-2,6-dimethyltetradec-13-en-7-one
CID 134948846
2-[(E,2S,3S)-1-hydroxy-2-propan-2-yl-3-triethylsilyloxyhex-4-enyl]cyclopentan-1-one
CID 135019354
trans-(2S,3R)-2-[cyclohexyl(hydroxy)methyl]-3-[(E)-4-tri(propan-2-yl)silyloxybut-1-enyl]cyclopentan-1-one
CID 101674803
(3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one
CID 12171884
3-(2-Propenyl)-4-t-butyldimethylsilyloxy-2-(1-hydroxybutyl)cyclopentanone
CID 21296234

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one?
The IUPAC name of cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one (CID 25112424) is cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one.
What is the SMILES notation for cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one?
The canonical SMILES for cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one is C=CCC[C@]1(C)CCC(=O)[C@H]1[C@H](O)C[C@H](C)CC(C=C)O[Si](CC)(CC)CC.
What is the InChIKey of cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one?
The InChIKey is JKLUQRKSQXKAAY-WZIRNPQZSA-N. The full InChI is InChI=1S/C24H44O3Si/c1-8-13-15-24(7)16-14-21(25)23(24)22(26)18-19(6)17-20(9-2)27-28(10-3,11-4)12-5/h8-9,19-20,22-23,26H,1-2,10-18H2,3-7H3/t19-,20?,22-,23+,24-/m1/s1.
What are the key properties of cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one?
cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one has a molecular weight of 408.70 g/mol, XLogP of 6.29, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-3-but-3-enyl-2-[(1R,3S)-1-hydroxy-3-methyl-5-triethylsilyloxyhept-6-enyl]-3-methylcyclopentan-1-one is sourced from PubChem (CID 25112424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).