trans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate

C24H46O5Si2 — CID 12966870

IUPACtrans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CCC[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O5Si2/c1-23(2,3)30(8,9)28-16-18(17-29-31(10,11)24(4,5)6)15-19-13-12-14-20(25)21(19)22(26)27-7/h15,19,21H,12-14,16-17H2,1-11H3/t19-,21-/m0/s1
InChIKeyWOJIIMNPDJGPEO-FPOVZHCZSA-N
MW470.80 g/mol
LogP6.11
Rot. Bonds8

About trans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate

trans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate (PubChem CID 12966870) has the molecular formula C24H46O5Si2 and a molecular weight of 470.80 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate
PubChem CID12966870
Molecular FormulaC24H46O5Si2
Molecular Weight470.80 g/mol
Exact Mass470.29
IUPAC Nametrans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)CCC[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H46O5Si2/c1-23(2,3)30(8,9)28-16-18(17-29-31(10,11)24(4,5)6)15-19-13-12-14-20(25)21(19)22(26)27-7/h15,19,21H,12-14,16-17H2,1-11H3/t19-,21-/m0/s1
InChIKeyWOJIIMNPDJGPEO-FPOVZHCZSA-N
XLogP6.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.80
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate 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

methyl (1S,2S,3R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxo-3-propan-2-ylcyclohexane-1-carboxylate
CID 10885746
methyl (Z)-10-[tert-butyl(dimethyl)silyl]oxy-3-oxo-6-propan-2-yldec-7-enoate
CID 134833524
methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate
CID 134918902
(1S,2R,3E,7E,10S,12S)-10-acetyl-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-12-prop-1-en-2-ylcyclododeca-3,7-diene-1-carboxylic acid
CID 134946552
Sarpong43
CID 139188011
Diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-(2-methylprop-2-enyl)propanedioate
CID 176435360
ethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate
CID 140798041
dimethyl 2-[2-((1S,6R)-2-{[tert-butyl(dimethyl)silyl]oxy}-1,6-dimethyl-3-cyclohexen-1-yl)ethyl]malonate
CID 13967081
dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate
CID 16720062
Dimethyl 7-tert-butyl-8-[[tert-butyl(dimethyl)silyl]oxymethyl]bicyclo[4.2.0]octa-1(8),5-diene-3,3-dicarboxylate
CID 44254923
Diethyl 7-acetyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4,6,7,8,9-hexahydrobenzo[7]annulene-3,3-dicarboxylate
CID 50941238
dimethyl 2-[2-[(1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate
CID 99771717

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate (CID 12966870) is trans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate is COC(=O)[C@@H]1C(=O)CCC[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate?
The InChIKey is WOJIIMNPDJGPEO-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H46O5Si2/c1-23(2,3)30(8,9)28-16-18(17-29-31(10,11)24(4,5)6)15-19-13-12-14-20(25)21(19)22(26)27-7/h15,19,21H,12-14,16-17H2,1-11H3/t19-,21-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate?
trans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate has a molecular weight of 470.80 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 12966870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).