[(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate

C20H32O6Si — CID 134942019

IUPAC[(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](OC(C)=O)[C@H](/C(C)=C/[Si](C)(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C20H32O6Si/c1-12(11-27(6,7)8)17-16(24-14(3)22)9-15(10-23-13(2)21)18-19(17)26-20(4,5)25-18/h9,11,16-19H,10H2,1-8H3/b12-11+/t16-,17-,18-,19+/m0/s1
InChIKeyHERAYOUEGZHXLZ-RWISFPMCSA-N
MW396.56 g/mol
LogP3.38
Rot. Bonds5

About [(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate

[(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate (PubChem CID 134942019) has the molecular formula C20H32O6Si and a molecular weight of 396.56 g/mol. Its IUPAC name is [(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate
PubChem CID134942019
Molecular FormulaC20H32O6Si
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name[(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@H](OC(C)=O)[C@H](/C(C)=C/[Si](C)(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C20H32O6Si/c1-12(11-27(6,7)8)17-16(24-14(3)22)9-15(10-23-13(2)21)18-19(17)26-20(4,5)25-18/h9,11,16-19H,10H2,1-8H3/b12-11+/t16-,17-,18-,19+/m0/s1
InChIKeyHERAYOUEGZHXLZ-RWISFPMCSA-N
XLogP3.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(5R,7S,10S)-7,9-dimethyl-1,6-dioxaspiro[4.5]dec-8-en-10-yl]methyl acetate
CID 102386260
(1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59026967
7-(2,2-Dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 68709639
7-(2,2-Dimethyl-1,3-dioxolan-4-yl)-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 72493511
(1R,7S,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 91373281
methyl (E,5S,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate
CID 168193760
(4'aR,8'aR)-7'-methyl-4'-[tri(propan-2-yl)silyloxymethyl]spiro[1,3-dioxolane-2,6'-5,8a-dihydro-4aH-chromene]-2'-one
CID 176392437
methyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 10981936
methyl (Z,5S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate
CID 11177477
ethyl (E,4R)-4-[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[(E,4R,5S)-4-methyl-5-tri(propan-2-yl)silyloxyhex-2-enyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-methyl-4-tri(propan-2-yl)silyloxybut-2-enoate
CID 11285568
methyl (Z,5S,6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-tri(propan-2-yl)silyloxyhept-2-enoate
CID 11350524
[(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethyl] acetate
CID 23246067

Frequently Asked Questions

What is the IUPAC name of [(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate?
The IUPAC name of [(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate (CID 134942019) is [(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate.
What is the SMILES notation for [(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate?
The canonical SMILES for [(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate is CC(=O)OCC1=C[C@H](OC(C)=O)[C@H](/C(C)=C/[Si](C)(C)C)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate?
The InChIKey is HERAYOUEGZHXLZ-RWISFPMCSA-N. The full InChI is InChI=1S/C20H32O6Si/c1-12(11-27(6,7)8)17-16(24-14(3)22)9-15(10-23-13(2)21)18-19(17)26-20(4,5)25-18/h9,11,16-19H,10H2,1-8H3/b12-11+/t16-,17-,18-,19+/m0/s1.
What are the key properties of [(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate?
[(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate has a molecular weight of 396.56 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6S,7S,7aR)-6-acetyloxy-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,6,7,7a-tetrahydro-1,3-benzodioxol-4-yl]methyl acetate is sourced from PubChem (CID 134942019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).