(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one

C22H40O5Si2 — CID 101270029

IUPAC(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
SMILESC=CC[C@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@@H]2OC(=O)[C@H]([Si](C)(C)C)[C@@H]21
InChIInChI=1S/C22H40O5Si2/c1-11-12-14-16-18(26-20(23)19(16)28(8,9)10)17-15(25-14)13-24-29(27-17,21(2,3)4)22(5,6)7/h11,14-19H,1,12-13H2,2-10H3/t14-,15-,16-,17-,18-,19-/m1/s1
InChIKeyFMEXLTVWQMRJBC-MGYGNFHQSA-N
MW440.73 g/mol
LogP5.04
Rot. Bonds3

About (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one

(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one (PubChem CID 101270029) has the molecular formula C22H40O5Si2 and a molecular weight of 440.73 g/mol. Its IUPAC name is (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one.

Molecular Properties

Compound Name(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
PubChem CID101270029
Molecular FormulaC22H40O5Si2
Molecular Weight440.73 g/mol
Exact Mass440.24
IUPAC Name(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
SMILESC=CC[C@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@@H]2OC(=O)[C@H]([Si](C)(C)C)[C@@H]21
InChIInChI=1S/C22H40O5Si2/c1-11-12-14-16-18(26-20(23)19(16)28(8,9)10)17-15(25-14)13-24-29(27-17,21(2,3)4)22(5,6)7/h11,14-19H,1,12-13H2,2-10H3/t14-,15-,16-,17-,18-,19-/m1/s1
InChIKeyFMEXLTVWQMRJBC-MGYGNFHQSA-N
XLogP5.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.73
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one with MolForge

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Related Compounds

(3aR,4R,6R,7S,7aR)-7-[ditert-butyl(fluoro)silyl]oxy-4-prop-2-enyl-6-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,6,7,7a-hexahydrofuro[3,2-c]pyran-2-one
CID 101270031
(1S,3R,7R,9S,13S)-5-[2-[tert-butyl(dimethyl)silyl]oxy-1-triethylsilyloxyethyl]-13-methyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-one
CID 173783904
(1S,2R,6R,7S,9R)-12,12-ditert-butyl-7-(2-methylbut-3-en-2-yl)-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 11153694
(2R,3aR,7aR)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one
CID 11221975
(2R,3aR,7aR)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one
CID 11290340
[(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-yl] 3-[(2R,3S,4aR,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4,4a,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]propanoate
CID 11488840
(1R,3S,7R,10S,12R,14S,15R,17S)-14-[tert-butyl(dimethyl)silyl]oxy-12,14-dimethyl-15-prop-2-enyl-2,6,11,16-tetraoxatetracyclo[8.8.0.03,7.012,17]octadecan-5-one
CID 16120826
(1S,2R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 101270022
(1S,2R,6R,7R,9R)-7-but-3-en-2-yl-12,12-ditert-butyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 101270028
(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-5-[ethenyl(dimethyl)silyl]-7-prop-2-enyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one
CID 101270030

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one?
The IUPAC name of (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one (CID 101270029) is (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one.
What is the SMILES notation for (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one?
The canonical SMILES for (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one is C=CC[C@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]2[C@@H]2OC(=O)[C@H]([Si](C)(C)C)[C@@H]21.
What is the InChIKey of (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one?
The InChIKey is FMEXLTVWQMRJBC-MGYGNFHQSA-N. The full InChI is InChI=1S/C22H40O5Si2/c1-11-12-14-16-18(26-20(23)19(16)28(8,9)10)17-15(25-14)13-24-29(27-17,21(2,3)4)22(5,6)7/h11,14-19H,1,12-13H2,2-10H3/t14-,15-,16-,17-,18-,19-/m1/s1.
What are the key properties of (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one?
(1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one has a molecular weight of 440.73 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,7R,9R)-12,12-ditert-butyl-7-prop-2-enyl-5-trimethylsilyl-3,8,11,13-tetraoxa-12-silatricyclo[7.4.0.02,6]tridecan-4-one is sourced from PubChem (CID 101270029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).