ethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane

C36H66O14S2Si — CID 160646457

IUPACethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@@H](O)[C@H](OS(C)(=O)=O)C1.CCOC(=O)C1=C[C@H]2OC(CC)(CC)O[C@H]2[C@H](OS(C)(=O)=O)C1.CC[SiH](CC)CC
InChIInChI=1S/C15H24O7S.C15H26O7S.C6H16Si/c1-5-15(6-2)20-11-8-10(14(16)19-7-3)9-12(13(11)21-15)22-23(4,17)18;1-5-11(6-2)21-12-8-10(15(17)20-7-3)9-13(14(12)16)22-23(4,18)19;1-4-7(5-2)6-3/h8,11-13H,5-7,9H2,1-4H3;8,11-14,16H,5-7,9H2,1-4H3;7H,4-6H2,1-3H3/t11-,12-,13-;12-,13-,14-;/m11./s1
InChIKeyRJVQAPCJNUOBQT-KCMCICDXSA-N
MW815.13 g/mol
LogP4.96
Rot. Bonds17

About ethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane

ethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane (PubChem CID 160646457) has the molecular formula C36H66O14S2Si and a molecular weight of 815.13 g/mol. Its IUPAC name is ethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane.

Molecular Properties

Compound Nameethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane
PubChem CID160646457
Molecular FormulaC36H66O14S2Si
Molecular Weight815.13 g/mol
Exact Mass814.37
IUPAC Nameethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane
SMILESCCOC(=O)C1=C[C@@H](OC(CC)CC)[C@@H](O)[C@H](OS(C)(=O)=O)C1.CCOC(=O)C1=C[C@H]2OC(CC)(CC)O[C@H]2[C@H](OS(C)(=O)=O)C1.CC[SiH](CC)CC
InChIInChI=1S/C15H24O7S.C15H26O7S.C6H16Si/c1-5-15(6-2)20-11-8-10(14(16)19-7-3)9-12(13(11)21-15)22-23(4,17)18;1-5-11(6-2)21-12-8-10(15(17)20-7-3)9-13(14(12)16)22-23(4,18)19;1-4-7(5-2)6-3/h8,11-13H,5-7,9H2,1-4H3;8,11-14,16H,5-7,9H2,1-4H3;7H,4-6H2,1-3H3/t11-,12-,13-;12-,13-,14-;/m11./s1
InChIKeyRJVQAPCJNUOBQT-KCMCICDXSA-N
XLogP4.96
TPSA187.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.13
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane?
The IUPAC name of ethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane (CID 160646457) is ethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane.
What is the SMILES notation for ethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane?
The canonical SMILES for ethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane is CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@@H](O)[C@H](OS(C)(=O)=O)C1.CCOC(=O)C1=C[C@H]2OC(CC)(CC)O[C@H]2[C@H](OS(C)(=O)=O)C1.CC[SiH](CC)CC.
What is the InChIKey of ethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane?
The InChIKey is RJVQAPCJNUOBQT-KCMCICDXSA-N. The full InChI is InChI=1S/C15H24O7S.C15H26O7S.C6H16Si/c1-5-15(6-2)20-11-8-10(14(16)19-7-3)9-12(13(11)21-15)22-23(4,17)18;1-5-11(6-2)21-12-8-10(15(17)20-7-3)9-13(14(12)16)22-23(4,18)19;1-4-7(5-2)6-3/h8,11-13H,5-7,9H2,1-4H3;8,11-14,16H,5-7,9H2,1-4H3;7H,4-6H2,1-3H3/t11-,12-,13-;12-,13-,14-;/m11./s1.
What are the key properties of ethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane?
ethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane has a molecular weight of 815.13 g/mol, XLogP of 4.96, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate;ethyl (3R,4R,5R)-4-hydroxy-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate;triethylsilane is sourced from PubChem (CID 160646457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).