[(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate

C21H36O7Si — CID 135038629

IUPAC[(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](C(=C)CO[Si](C)(C)C(C)(C)C)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H36O7Si/c1-11-14(22)25-15(13(2)12-24-29(9,10)20(3,4)5)16-17-18(19(23-8)26-16)28-21(6,7)27-17/h11,15-19H,1-2,12H2,3-10H3/t15-,16+,17-,18-,19-/m0/s1
InChIKeyITZXAASNYPRXOG-PJVZLEMVSA-N
MW428.60 g/mol
LogP3.55
Rot. Bonds8

About [(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate

[(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate (PubChem CID 135038629) has the molecular formula C21H36O7Si and a molecular weight of 428.60 g/mol. Its IUPAC name is [(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate
PubChem CID135038629
Molecular FormulaC21H36O7Si
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name[(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate
SMILESC=CC(=O)O[C@@H](C(=C)CO[Si](C)(C)C(C)(C)C)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H36O7Si/c1-11-14(22)25-15(13(2)12-24-29(9,10)20(3,4)5)16-17-18(19(23-8)26-16)28-21(6,7)27-17/h11,15-19H,1-2,12H2,3-10H3/t15-,16+,17-,18-,19-/m0/s1
InChIKeyITZXAASNYPRXOG-PJVZLEMVSA-N
XLogP3.55
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate with MolForge

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Related Compounds

[(2R)-2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3,6-dihydro-2H-pyran-6-yl]oxy-tert-butyl-dimethylsilane
CID 134973116
[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate
CID 135010977
(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one
CID 135012030
(1S,2R,6R,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one
CID 135012031
(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-furan-5-one
CID 135012466
(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-furan-5-one
CID 135012467
methyl (E)-3-[(3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate
CID 135067287
[(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate
CID 10642029
[(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate
CID 10029905
ethyl (E)-3-[(4S,5S)-5-[(2S,3R,4S,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-triethylsilyloxyoxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10792420
ethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
CID 11026117
[(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-4-enoxy]-tert-butyl-dimethylsilane
CID 11211698

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate?
The IUPAC name of [(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate (CID 135038629) is [(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate.
What is the SMILES notation for [(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate?
The canonical SMILES for [(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate is C=CC(=O)O[C@@H](C(=C)CO[Si](C)(C)C(C)(C)C)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate?
The InChIKey is ITZXAASNYPRXOG-PJVZLEMVSA-N. The full InChI is InChI=1S/C21H36O7Si/c1-11-14(22)25-15(13(2)12-24-29(9,10)20(3,4)5)16-17-18(19(23-8)26-16)28-21(6,7)27-17/h11,15-19H,1-2,12H2,3-10H3/t15-,16+,17-,18-,19-/m0/s1.
What are the key properties of [(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate?
[(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate has a molecular weight of 428.60 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate is sourced from PubChem (CID 135038629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).