methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate

C25H42O7Si — CID 143150612

IUPACmethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H](C(/C=C/[Si](C)(C)C)CCO)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1
InChIInChI=1S/C25H42O7Si/c1-28-20(27)16-18-8-9-19-22(29-18)24-23(31-25(32-24)12-6-5-7-13-25)21(30-19)17(10-14-26)11-15-33(2,3)4/h11,15,17-19,21-24,26H,5-10,12-14,16H2,1-4H3/b15-11+/t17?,18-,19+,21+,22+,23-,24+/m1/s1
InChIKeyUODWZWAXTDUNLC-LLRPJSHXSA-N
MW482.69 g/mol
LogP3.74
Rot. Bonds7

About methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate

methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate (PubChem CID 143150612) has the molecular formula C25H42O7Si and a molecular weight of 482.69 g/mol. Its IUPAC name is methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
PubChem CID143150612
Molecular FormulaC25H42O7Si
Molecular Weight482.69 g/mol
Exact Mass482.27
IUPAC Namemethyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H]2O[C@@H](C(/C=C/[Si](C)(C)C)CCO)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1
InChIInChI=1S/C25H42O7Si/c1-28-20(27)16-18-8-9-19-22(29-18)24-23(31-25(32-24)12-6-5-7-13-25)21(30-19)17(10-14-26)11-15-33(2,3)4/h11,15,17-19,21-24,26H,5-10,12-14,16H2,1-4H3/b15-11+/t17?,18-,19+,21+,22+,23-,24+/m1/s1
InChIKeyUODWZWAXTDUNLC-LLRPJSHXSA-N
XLogP3.74
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.69
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate with MolForge

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Related Compounds

methyl 2-((3a'R,4'S,5a'S,8'R,9a'S,9b'S)-4'-((S,E)-1-hydroxy-3-(trimethylsilyl)allyl)octahydrospiro[cyclohexane-1,2'-[1,3]dioxolo[4,5-d]pyrano[3,2-b]pyran]-8'-yl)acetate
CID 11059491
methyl 2-[(1S,2S,6R,7R,9S,12R)-7-[(1R)-2-hydroxy-1-triethylsilyloxybut-3-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 141676397
methyl 2-[(1S,2S,7S,9S,12R)-7-(1-hydroxy-3-trimethylsilylprop-2-enyl)spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 58991069
methyl 2-[(1S,7S)-7-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 68035047
methyl 2-[(2S,6R,7S,9S,12R)-7-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 71163982
methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 71164111
methyl 2-[(1S,2S,7S,9S,12R)-7-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 140887340
methyl 2-[(1S,6R,7S)-7-[(E)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 143150654
Q6P39W2W6X
CID 153277452
(4aR,6S,7S,8aR)-6-[(2R)-but-3-en-2-yl]-2,2-ditert-butyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-ol;(1R,3S,4S,7S,9R)-11,11-ditert-butyl-4-methyl-2,6,10,12-tetraoxa-11-silatricyclo[7.4.0.03,7]tridecan-5-one
CID 159830280
methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]-4,4-dimethyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecan-12-yl]acetate
CID 162773779
methyl 2-[(1S,2S,6R,7S,12R)-7-[(E,1S)-1-hydroxy-3-trimethylsilylprop-2-enyl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate
CID 163465578

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The IUPAC name of methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate (CID 143150612) is methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The canonical SMILES for methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate is COC(=O)C[C@H]1CC[C@@H]2O[C@@H](C(/C=C/[Si](C)(C)C)CCO)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1.
What is the InChIKey of methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
The InChIKey is UODWZWAXTDUNLC-LLRPJSHXSA-N. The full InChI is InChI=1S/C25H42O7Si/c1-28-20(27)16-18-8-9-19-22(29-18)24-23(31-25(32-24)12-6-5-7-13-25)21(30-19)17(10-14-26)11-15-33(2,3)4/h11,15,17-19,21-24,26H,5-10,12-14,16H2,1-4H3/b15-11+/t17?,18-,19+,21+,22+,23-,24+/m1/s1.
What are the key properties of methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate?
methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate has a molecular weight of 482.69 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S,6R,7S,9S,12R)-7-[(E)-5-hydroxy-1-trimethylsilylpent-1-en-3-yl]spiro[3,5,8,13-tetraoxatricyclo[7.4.0.02,6]tridecane-4,1'-cyclohexane]-12-yl]acetate is sourced from PubChem (CID 143150612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).