2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one

C31H49BO5Si — CID 132511446

IUPAC2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one
SMILESCC1=C([C@H](C/C(=C/COCc2ccccc2)B2OC(C)(C)C(C)(C)O2)O[Si](C)(C)C(C)(C)C)C(=O)CCC1
InChIInChI=1S/C31H49BO5Si/c1-23-15-14-18-26(33)28(23)27(35-38(9,10)29(2,3)4)21-25(32-36-30(5,6)31(7,8)37-32)19-20-34-22-24-16-12-11-13-17-24/h11-13,16-17,19,27H,14-15,18,20-22H2,1-10H3/b25-19-/t27-/m0/s1
InChIKeyRHZJGWRSHXOPLB-YWRNMLBISA-N
MW540.63 g/mol
LogP7.61
Rot. Bonds10

About 2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one

2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one (PubChem CID 132511446) has the molecular formula C31H49BO5Si and a molecular weight of 540.63 g/mol. Its IUPAC name is 2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one
PubChem CID132511446
Molecular FormulaC31H49BO5Si
Molecular Weight540.63 g/mol
Exact Mass540.34
IUPAC Name2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one
SMILESCC1=C([C@H](C/C(=C/COCc2ccccc2)B2OC(C)(C)C(C)(C)O2)O[Si](C)(C)C(C)(C)C)C(=O)CCC1
InChIInChI=1S/C31H49BO5Si/c1-23-15-14-18-26(33)28(23)27(35-38(9,10)29(2,3)4)21-25(32-36-30(5,6)31(7,8)37-32)19-20-34-22-24-16-12-11-13-17-24/h11-13,16-17,19,27H,14-15,18,20-22H2,1-10H3/b25-19-/t27-/m0/s1
InChIKeyRHZJGWRSHXOPLB-YWRNMLBISA-N
XLogP7.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z,2R,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-6-phenylmethoxyhex-4-enal
CID 10027466
(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylmethoxyhex-4-enal
CID 11727786
tert-butyl-dimethyl-(5-phenylmethoxypent-1-en-3-yloxy)silane
CID 174283029
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanal
CID 102255365
(2E,6Z,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-10-phenylmethoxyundeca-2,6-dienal
CID 10928395
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332
(3R)-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-bis(phenylmethoxy)butyl]-2-propan-2-ylidene-3,4-dihydropyrazol-2-ium-5-olate
CID 134876682
[(2R,3S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutyl]-2-methyloxiran-2-yl]methanol
CID 11825080
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
methyl (Z,3R)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(4-methoxyphenyl)methoxy]-6-methyloct-6-enoate
CID 16732375

Frequently Asked Questions

What is the IUPAC name of 2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one?
The IUPAC name of 2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one (CID 132511446) is 2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one is CC1=C([C@H](C/C(=C/COCc2ccccc2)B2OC(C)(C)C(C)(C)O2)O[Si](C)(C)C(C)(C)C)C(=O)CCC1.
What is the InChIKey of 2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one?
The InChIKey is RHZJGWRSHXOPLB-YWRNMLBISA-N. The full InChI is InChI=1S/C31H49BO5Si/c1-23-15-14-18-26(33)28(23)27(35-38(9,10)29(2,3)4)21-25(32-36-30(5,6)31(7,8)37-32)19-20-34-22-24-16-12-11-13-17-24/h11-13,16-17,19,27H,14-15,18,20-22H2,1-10H3/b25-19-/t27-/m0/s1.
What are the key properties of 2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one?
2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one has a molecular weight of 540.63 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-enyl]-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 132511446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).