methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate

C22H34O5Si — CID 154429211

IUPACmethyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
SMILESCOC(=O)CCc1cccc2c1O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)[C@@H]21
InChIInChI=1S/C22H34O5Si/c1-22(2,3)28(5,6)27-17-12-18-20(16(17)13-23)15-9-7-8-14(21(15)26-18)10-11-19(24)25-4/h7-9,16-18,20,23H,10-13H2,1-6H3/t16-,17+,18-,20+/m0/s1
InChIKeyKWBPJTPKRXIMOP-HLNWXESRSA-N
MW406.60 g/mol
LogP4.04
Rot. Bonds6

About methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate

methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate (PubChem CID 154429211) has the molecular formula C22H34O5Si and a molecular weight of 406.60 g/mol. Its IUPAC name is methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
PubChem CID154429211
Molecular FormulaC22H34O5Si
Molecular Weight406.60 g/mol
Exact Mass406.22
IUPAC Namemethyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
SMILESCOC(=O)CCc1cccc2c1O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)[C@@H]21
InChIInChI=1S/C22H34O5Si/c1-22(2,3)28(5,6)27-17-12-18-20(16(17)13-23)15-9-7-8-14(21(15)26-18)10-11-19(24)25-4/h7-9,16-18,20,23H,10-13H2,1-6H3/t16-,17+,18-,20+/m0/s1
InChIKeyKWBPJTPKRXIMOP-HLNWXESRSA-N
XLogP4.04
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate with MolForge

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Related Compounds

(1R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-carbaldehyde
CID 162048676
methyl 4-[(1S,2S,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 174232135
methyl 4-(2-hydroxy-1-prop-2-enyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate
CID 118533906
4-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3,4-dimethyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid
CID 163681933
methyl 4-[(8bR)-2-hydroxy-1-[(E)-prop-1-enyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 129239060
methyl 3-[(2R,3aS,8bS)-1-[(E,3R)-3-cycloheptyl-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate
CID 163811405
methyl 4-[(3aS,8bS)-1-formyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 145379608
methyl 4-(1-ethenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl)butanoate
CID 145259709
5-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]pentan-2-one;(E,4S)-1-[(1R,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-5-(4-oxopentyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]-4-methyloct-1-en-6-yn-3-one
CID 162134690
methyl 4-[(1R,2S,3aS,8bS)-2-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-[(E,4S)-4-methyl-3-oxooct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
CID 71134766
methyl 7-[(1R,2R,5S)-2-(4-anilino-4-oxobutyl)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclopentyl]heptanoate
CID 59910577
[(1S,2R,3aS,8bS)-5-methoxy-2-methyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-1-yl]methoxy-tert-butyl-dimethylsilane
CID 158416039

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate?
The IUPAC name of methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate (CID 154429211) is methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate is COC(=O)CCc1cccc2c1O[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CO)[C@@H]21.
What is the InChIKey of methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate?
The InChIKey is KWBPJTPKRXIMOP-HLNWXESRSA-N. The full InChI is InChI=1S/C22H34O5Si/c1-22(2,3)28(5,6)27-17-12-18-20(16(17)13-23)15-9-7-8-14(21(15)26-18)10-11-19(24)25-4/h7-9,16-18,20,23H,10-13H2,1-6H3/t16-,17+,18-,20+/m0/s1.
What are the key properties of methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate?
methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate has a molecular weight of 406.60 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,2R,3aS,8bS)-2-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]propanoate is sourced from PubChem (CID 154429211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).