[(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate

C23H40O5Si — CID 101109253

IUPAC[(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate
SMILESC=C1/C(=C\COC(=O)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C23H40O5Si/c1-15-16(12-13-25-20(24)21(2,3)4)14-17(28-29(10,11)22(5,6)7)19-18(15)26-23(8,9)27-19/h12,17-19H,1,13-14H2,2-11H3/b16-12-/t17-,18-,19-/m1/s1
InChIKeyNGAZTPJTXNBKSN-LQBYRGBVSA-N
MW424.65 g/mol
LogP5.37
Rot. Bonds4

About [(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate

[(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate (PubChem CID 101109253) has the molecular formula C23H40O5Si and a molecular weight of 424.65 g/mol. Its IUPAC name is [(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate
PubChem CID101109253
Molecular FormulaC23H40O5Si
Molecular Weight424.65 g/mol
Exact Mass424.26
IUPAC Name[(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate
SMILESC=C1/C(=C\COC(=O)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C23H40O5Si/c1-15-16(12-13-25-20(24)21(2,3)4)14-17(28-29(10,11)22(5,6)7)19-18(15)26-23(8,9)27-19/h12,17-19H,1,13-14H2,2-11H3/b16-12-/t17-,18-,19-/m1/s1
InChIKeyNGAZTPJTXNBKSN-LQBYRGBVSA-N
XLogP5.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(3aS,4R,6Z,7aR)-6-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,2-dimethyl-7-methylidene-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-tert-butyl-dimethylsilane
CID 11763738
(3aR,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-9-one
CID 139262763
[(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
CID 135026574
methyl 2-[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-2-methylidenecyclohexylidene]acetate
CID 54313452
(3aR,4S,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
CID 10904185
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939
methyl (3aR,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11474353
[(1R,2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 71697316
[(3aR,6S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxo-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl] acetate
CID 101358834
(2E)-2-[5-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-2-methylidenecyclohexylidene]ethanol
CID 14483735
methyl (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
CID 46188176
[(3aR,4S,5S,7R,7aR)-7-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]oxy-tert-butyl-dimethylsilane
CID 169294465

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate (CID 101109253) is [(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate is C=C1/C(=C\COC(=O)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate?
The InChIKey is NGAZTPJTXNBKSN-LQBYRGBVSA-N. The full InChI is InChI=1S/C23H40O5Si/c1-15-16(12-13-25-20(24)21(2,3)4)14-17(28-29(10,11)22(5,6)7)19-18(15)26-23(8,9)27-19/h12,17-19H,1,13-14H2,2-11H3/b16-12-/t17-,18-,19-/m1/s1.
What are the key properties of [(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate?
[(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate has a molecular weight of 424.65 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(3aR,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-ylidene]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101109253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).