trimethylsilyl (Z,8S,9S)-9-hydroxy-8-[(4S,7S)-2-methyl-7-pentyl-4,7-dihydro-1,3,2-dioxaborepin-4-yl]-11-trimethylsilyloxyundec-5-enoate

C27H53BO6Si2 — CID 91751604

IUPACtrimethylsilyl (Z,8S,9S)-9-hydroxy-8-[(4S,7S)-2-methyl-7-pentyl-4,7-dihydro-1,3,2-dioxaborepin-4-yl]-11-trimethylsilyloxyundec-5-enoate
SMILESCCCCC[C@H]1C=C[C@@H]([C@@H](C/C=C\CCCC(=O)O[Si](C)(C)C)[C@@H](O)CCO[Si](C)(C)C)OB(C)O1
InChIInChI=1S/C27H53BO6Si2/c1-9-10-13-16-23-19-20-26(33-28(2)32-23)24(25(29)21-22-31-35(3,4)5)17-14-11-12-15-18-27(30)34-36(6,7)8/h11,14,19-20,23-26,29H,9-10,12-13,15-18,21-22H2,1-8H3/b14-11-/t23-,24-,25-,26-/m0/s1
InChIKeyQNKWIDWCPGWMLM-PHOQXVHTSA-N
MW540.70 g/mol
LogP6.74
Rot. Bonds17

About trimethylsilyl (Z,8S,9S)-9-hydroxy-8-[(4S,7S)-2-methyl-7-pentyl-4,7-dihydro-1,3,2-dioxaborepin-4-yl]-11-trimethylsilyloxyundec-5-enoate

trimethylsilyl (Z,8S,9S)-9-hydroxy-8-[(4S,7S)-2-methyl-7-pentyl-4,7-dihydro-1,3,2-dioxaborepin-4-yl]-11-trimethylsilyloxyundec-5-enoate (PubChem CID 91751604) has the molecular formula C27H53BO6Si2 and a molecular weight of 540.70 g/mol. Its IUPAC name is trimethylsilyl (Z,8S,9S)-9-hydroxy-8-[(4S,7S)-2-methyl-7-pentyl-4,7-dihydro-1,3,2-dioxaborepin-4-yl]-11-trimethylsilyloxyundec-5-enoate.

Molecular Properties

Compound Nametrimethylsilyl (Z,8S,9S)-9-hydroxy-8-[(4S,7S)-2-methyl-7-pentyl-4,7-dihydro-1,3,2-dioxaborepin-4-yl]-11-trimethylsilyloxyundec-5-enoate
PubChem CID91751604
Molecular FormulaC27H53BO6Si2
Molecular Weight540.70 g/mol
Exact Mass540.35
IUPAC Nametrimethylsilyl (Z,8S,9S)-9-hydroxy-8-[(4S,7S)-2-methyl-7-pentyl-4,7-dihydro-1,3,2-dioxaborepin-4-yl]-11-trimethylsilyloxyundec-5-enoate
SMILESCCCCC[C@H]1C=C[C@@H]([C@@H](C/C=C\CCCC(=O)O[Si](C)(C)C)[C@@H](O)CCO[Si](C)(C)C)OB(C)O1
InChIInChI=1S/C27H53BO6Si2/c1-9-10-13-16-23-19-20-26(33-28(2)32-23)24(25(29)21-22-31-35(3,4)5)17-14-11-12-15-18-27(30)34-36(6,7)8/h11,14,19-20,23-26,29H,9-10,12-13,15-18,21-22H2,1-8H3/b14-11-/t23-,24-,25-,26-/m0/s1
InChIKeyQNKWIDWCPGWMLM-PHOQXVHTSA-N
XLogP6.74
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (Z,8S,9S)-9-hydroxy-8-[(4S,7S)-2-methyl-7-pentyl-4,7-dihydro-1,3,2-dioxaborepin-4-yl]-11-trimethylsilyloxyundec-5-enoate?
The IUPAC name of trimethylsilyl (Z,8S,9S)-9-hydroxy-8-[(4S,7S)-2-methyl-7-pentyl-4,7-dihydro-1,3,2-dioxaborepin-4-yl]-11-trimethylsilyloxyundec-5-enoate (CID 91751604) is trimethylsilyl (Z,8S,9S)-9-hydroxy-8-[(4S,7S)-2-methyl-7-pentyl-4,7-dihydro-1,3,2-dioxaborepin-4-yl]-11-trimethylsilyloxyundec-5-enoate.
What is the SMILES notation for trimethylsilyl (Z,8S,9S)-9-hydroxy-8-[(4S,7S)-2-methyl-7-pentyl-4,7-dihydro-1,3,2-dioxaborepin-4-yl]-11-trimethylsilyloxyundec-5-enoate?
The canonical SMILES for trimethylsilyl (Z,8S,9S)-9-hydroxy-8-[(4S,7S)-2-methyl-7-pentyl-4,7-dihydro-1,3,2-dioxaborepin-4-yl]-11-trimethylsilyloxyundec-5-enoate is CCCCC[C@H]1C=C[C@@H]([C@@H](C/C=C\CCCC(=O)O[Si](C)(C)C)[C@@H](O)CCO[Si](C)(C)C)OB(C)O1.
What is the InChIKey of trimethylsilyl (Z,8S,9S)-9-hydroxy-8-[(4S,7S)-2-methyl-7-pentyl-4,7-dihydro-1,3,2-dioxaborepin-4-yl]-11-trimethylsilyloxyundec-5-enoate?
The InChIKey is QNKWIDWCPGWMLM-PHOQXVHTSA-N. The full InChI is InChI=1S/C27H53BO6Si2/c1-9-10-13-16-23-19-20-26(33-28(2)32-23)24(25(29)21-22-31-35(3,4)5)17-14-11-12-15-18-27(30)34-36(6,7)8/h11,14,19-20,23-26,29H,9-10,12-13,15-18,21-22H2,1-8H3/b14-11-/t23-,24-,25-,26-/m0/s1.
What are the key properties of trimethylsilyl (Z,8S,9S)-9-hydroxy-8-[(4S,7S)-2-methyl-7-pentyl-4,7-dihydro-1,3,2-dioxaborepin-4-yl]-11-trimethylsilyloxyundec-5-enoate?
trimethylsilyl (Z,8S,9S)-9-hydroxy-8-[(4S,7S)-2-methyl-7-pentyl-4,7-dihydro-1,3,2-dioxaborepin-4-yl]-11-trimethylsilyloxyundec-5-enoate has a molecular weight of 540.70 g/mol, XLogP of 6.74, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (Z,8S,9S)-9-hydroxy-8-[(4S,7S)-2-methyl-7-pentyl-4,7-dihydro-1,3,2-dioxaborepin-4-yl]-11-trimethylsilyloxyundec-5-enoate is sourced from PubChem (CID 91751604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).