trimethylsilyl (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-trimethylsilyloxy-2-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C39H72O4Si3 — CID 163024710

IUPACtrimethylsilyl (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-trimethylsilyloxy-2-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCC1(C)[C@@H](O[Si](C)(C)C)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(CO[Si](C)(C)C)CC[C@]5(C(=O)O[Si](C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C39H72O4Si3/c1-34(2)30-18-21-38(6)31(36(30,4)20-19-32(34)42-45(10,11)12)17-16-28-29-26-35(3,27-41-44(7,8)9)22-24-39(29,25-23-37(28,38)5)33(40)43-46(13,14)15/h16,29-32H,17-27H2,1-15H3/t29-,30-,31+,32-,35-,36-,37+,38+,39-/m0/s1
InChIKeyJAEMARCYWIQCHR-VSDZWSKGSA-N
MW689.26 g/mol
LogP11.22
Rot. Bonds7

About trimethylsilyl (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-trimethylsilyloxy-2-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

trimethylsilyl (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-trimethylsilyloxy-2-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 163024710) has the molecular formula C39H72O4Si3 and a molecular weight of 689.26 g/mol. Its IUPAC name is trimethylsilyl (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-trimethylsilyloxy-2-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

Compound Nametrimethylsilyl (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-trimethylsilyloxy-2-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID163024710
Molecular FormulaC39H72O4Si3
Molecular Weight689.26 g/mol
Exact Mass688.47
IUPAC Nametrimethylsilyl (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-trimethylsilyloxy-2-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILESCC1(C)[C@@H](O[Si](C)(C)C)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(CO[Si](C)(C)C)CC[C@]5(C(=O)O[Si](C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C39H72O4Si3/c1-34(2)30-18-21-38(6)31(36(30,4)20-19-32(34)42-45(10,11)12)17-16-28-29-26-35(3,27-41-44(7,8)9)22-24-39(29,25-23-37(28,38)5)33(40)43-46(13,14)15/h16,29-32H,17-27H2,1-15H3/t29-,30-,31+,32-,35-,36-,37+,38+,39-/m0/s1
InChIKeyJAEMARCYWIQCHR-VSDZWSKGSA-N
XLogP11.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.26
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trimethylsilyl (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-trimethylsilyloxy-2-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-trimethylsilyloxy-2-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The IUPAC name of trimethylsilyl (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-trimethylsilyloxy-2-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 163024710) is trimethylsilyl (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-trimethylsilyloxy-2-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
What is the SMILES notation for trimethylsilyl (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-trimethylsilyloxy-2-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The canonical SMILES for trimethylsilyl (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-trimethylsilyloxy-2-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC1(C)[C@@H](O[Si](C)(C)C)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(CO[Si](C)(C)C)CC[C@]5(C(=O)O[Si](C)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of trimethylsilyl (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-trimethylsilyloxy-2-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
The InChIKey is JAEMARCYWIQCHR-VSDZWSKGSA-N. The full InChI is InChI=1S/C39H72O4Si3/c1-34(2)30-18-21-38(6)31(36(30,4)20-19-32(34)42-45(10,11)12)17-16-28-29-26-35(3,27-41-44(7,8)9)22-24-39(29,25-23-37(28,38)5)33(40)43-46(13,14)15/h16,29-32H,17-27H2,1-15H3/t29-,30-,31+,32-,35-,36-,37+,38+,39-/m0/s1.
What are the key properties of trimethylsilyl (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-trimethylsilyloxy-2-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?
trimethylsilyl (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-trimethylsilyloxy-2-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 689.26 g/mol, XLogP of 11.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (2S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,6a,6b,9,9,12a-hexamethyl-10-trimethylsilyloxy-2-(trimethylsilyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 163024710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).