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

C23H38O7Si — CID 163465578

IUPACmethyl 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
SMILESCOC(=O)C[C@H]1CCC2O[C@@H]([C@@H](O)/C=C/[Si](C)(C)C)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1
InChIInChI=1S/C23H38O7Si/c1-26-18(25)14-15-8-9-17-20(27-15)22-21(29-23(30-22)11-6-5-7-12-23)19(28-17)16(24)10-13-31(2,3)4/h10,13,15-17,19-22,24H,5-9,11-12,14H2,1-4H3/b13-10+/t15-,16+,17?,19+,20+,21-,22+/m1/s1
InChIKeyBSHVAIKUWAPZSA-GDZAVQPXSA-N
MW454.64 g/mol
LogP3.10
Rot. Bonds5

About 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

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 (PubChem CID 163465578) has the molecular formula C23H38O7Si and a molecular weight of 454.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID163465578
Molecular FormulaC23H38O7Si
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC Namemethyl 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
SMILESCOC(=O)C[C@H]1CCC2O[C@@H]([C@@H](O)/C=C/[Si](C)(C)C)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1
InChIInChI=1S/C23H38O7Si/c1-26-18(25)14-15-8-9-17-20(27-15)22-21(29-23(30-22)11-6-5-7-12-23)19(28-17)16(24)10-13-31(2,3)4/h10,13,15-17,19-22,24H,5-9,11-12,14H2,1-4H3/b13-10+/t15-,16+,17?,19+,20+,21-,22+/m1/s1
InChIKeyBSHVAIKUWAPZSA-GDZAVQPXSA-N
XLogP3.10
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 53.10
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C[C@H]1CCC2O[C@@H]([C@@H](O)/C=C/[Si](C)(C)C)[C@H]3OC4(CCCCC4)O[C@H]3[C@H]2O1.
What is the InChIKey of 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?
The InChIKey is BSHVAIKUWAPZSA-GDZAVQPXSA-N. The full InChI is InChI=1S/C23H38O7Si/c1-26-18(25)14-15-8-9-17-20(27-15)22-21(29-23(30-22)11-6-5-7-12-23)19(28-17)16(24)10-13-31(2,3)4/h10,13,15-17,19-22,24H,5-9,11-12,14H2,1-4H3/b13-10+/t15-,16+,17?,19+,20+,21-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 454.64 g/mol, XLogP of 3.10, 5 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,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 is sourced from PubChem (CID 163465578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).