methyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate

C18H32O7Si — CID 102107415

IUPACmethyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)OC[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H32O7Si/c1-16(2,3)26(7,8)25-18(13(19)9-10-14(20)21-6)15-12(11-22-18)23-17(4,5)24-15/h12,15H,9-11H2,1-8H3/t12-,15-,18+/m1/s1
InChIKeyWAUUCUIIPQOWNF-DWQUBVKVSA-N
MW388.53 g/mol
LogP2.78
Rot. Bonds6

About methyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate

methyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate (PubChem CID 102107415) has the molecular formula C18H32O7Si and a molecular weight of 388.53 g/mol. Its IUPAC name is methyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate
PubChem CID102107415
Molecular FormulaC18H32O7Si
Molecular Weight388.53 g/mol
Exact Mass388.19
IUPAC Namemethyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)OC[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C18H32O7Si/c1-16(2,3)26(7,8)25-18(13(19)9-10-14(20)21-6)15-12(11-22-18)23-17(4,5)24-15/h12,15H,9-11H2,1-8H3/t12-,15-,18+/m1/s1
InChIKeyWAUUCUIIPQOWNF-DWQUBVKVSA-N
XLogP2.78
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[(4R,5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 15596056
methyl (4R,5S)-5-[(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-triethylsilyloxypropan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11539292
methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate
CID 11659944
(4r,5s)-Ethyl 5-[(s)-3-(t-butyldimethylsilyloxy)butyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 129843423
methyl 2-[(3aR,6aR)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxopropyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate
CID 135077773
dimethyl (4R,5R)-2,2-dimethyl-4-(3-triethylsilyloxybutyl)-1,3-dioxolane-4,5-dicarboxylate
CID 155932018
2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propanoyl-1,3-dioxolan-4-yl]propan-1-one
CID 162402950
ethyl (2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxooxane-2-carboxylate
CID 10716123
methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxobutanoate
CID 101161100
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(2-oxotetradecoxy)oxolane-2,3-dione
CID 57111757
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-dodecoxyoxolane-2,3-dione
CID 57217040
(3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 68915260

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate (CID 102107415) is methyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate is COC(=O)CCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)OC[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate?
The InChIKey is WAUUCUIIPQOWNF-DWQUBVKVSA-N. The full InChI is InChI=1S/C18H32O7Si/c1-16(2,3)26(7,8)25-18(13(19)9-10-14(20)21-6)15-12(11-22-18)23-17(4,5)24-15/h12,15H,9-11H2,1-8H3/t12-,15-,18+/m1/s1.
What are the key properties of methyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate?
methyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate has a molecular weight of 388.53 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aR,4R,6aR)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-4-oxobutanoate is sourced from PubChem (CID 102107415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).