(3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

C15H26O3Si — CID 102036846

IUPAC(3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESC/C(=C\[Si](C)(C)C)[C@H]1C=C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H26O3Si/c1-10(9-19(4,5)6)11-7-8-12(16)14-13(11)17-15(2,3)18-14/h7-9,11-14,16H,1-6H3/b10-9+/t11-,12-,13-,14+/m1/s1
InChIKeyPGESLZHVWIWWLW-DCOHZSIJSA-N
MW282.46 g/mol
LogP2.88
Rot. Bonds2

About (3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 102036846) has the molecular formula C15H26O3Si and a molecular weight of 282.46 g/mol. Its IUPAC name is (3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID102036846
Molecular FormulaC15H26O3Si
Molecular Weight282.46 g/mol
Exact Mass282.17
IUPAC Name(3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESC/C(=C\[Si](C)(C)C)[C@H]1C=C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H26O3Si/c1-10(9-19(4,5)6)11-7-8-12(16)14-13(11)17-15(2,3)18-14/h7-9,11-14,16H,1-6H3/b10-9+/t11-,12-,13-,14+/m1/s1
InChIKeyPGESLZHVWIWWLW-DCOHZSIJSA-N
XLogP2.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol with MolForge

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Related Compounds

(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethanol
CID 11107412
(2Z)-2-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethanol
CID 135042599
(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-en-1-ol
CID 139252220
(3aR,4S,5R,7aS)-5-ethyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 11446938
(3aS,4S,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 11438428
(3aS,4R,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 11483857
(3aS,4S,7aR)-2,2-diethyl-6-methyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 58047972
(Z)-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-methylhex-2-en-1-ol
CID 58304353
(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol
CID 58304496
(Z)-1-[(5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-methylhex-2-en-1-ol
CID 58304541
(3aS,4S,7S,7aS)-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 89609033
(Z,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-4-methylhex-2-en-1-ol
CID 89902110

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 102036846) is (3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is C/C(=C\[Si](C)(C)C)[C@H]1C=C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is PGESLZHVWIWWLW-DCOHZSIJSA-N. The full InChI is InChI=1S/C15H26O3Si/c1-10(9-19(4,5)6)11-7-8-12(16)14-13(11)17-15(2,3)18-14/h7-9,11-14,16H,1-6H3/b10-9+/t11-,12-,13-,14+/m1/s1.
What are the key properties of (3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 282.46 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 102036846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).