tert-butyl (9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate

C29H56O6Si — CID 90866933

IUPACtert-butyl (9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate
SMILESCC(=O)O[C@@H](C)[C@@H](C=C[C@H](O)CCCCCCCC(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H56O6Si/c1-21(2)36(22(3)4,23(5)6)35-27(24(7)33-25(8)30)20-19-26(31)17-15-13-12-14-16-18-28(32)34-29(9,10)11/h19-24,26-27,31H,12-18H2,1-11H3/t24-,26+,27+/m0/s1
InChIKeyNKUJYNVHHLXCFO-WYMJOSIYSA-N
MW528.85 g/mol
LogP7.49
Rot. Bonds17

About tert-butyl (9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate

tert-butyl (9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate (PubChem CID 90866933) has the molecular formula C29H56O6Si and a molecular weight of 528.85 g/mol. Its IUPAC name is tert-butyl (9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate.

Molecular Properties

Compound Nametert-butyl (9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate
PubChem CID90866933
Molecular FormulaC29H56O6Si
Molecular Weight528.85 g/mol
Exact Mass528.38
IUPAC Nametert-butyl (9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate
SMILESCC(=O)O[C@@H](C)[C@@H](C=C[C@H](O)CCCCCCCC(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H56O6Si/c1-21(2)36(22(3)4,23(5)6)35-27(24(7)33-25(8)30)20-19-26(31)17-15-13-12-14-16-18-28(32)34-29(9,10)11/h19-24,26-27,31H,12-18H2,1-11H3/t24-,26+,27+/m0/s1
InChIKeyNKUJYNVHHLXCFO-WYMJOSIYSA-N
XLogP7.49
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.85
LogP ≤ 57.49
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 tert-butyl (9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate?
The IUPAC name of tert-butyl (9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate (CID 90866933) is tert-butyl (9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate.
What is the SMILES notation for tert-butyl (9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate?
The canonical SMILES for tert-butyl (9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate is CC(=O)O[C@@H](C)[C@@H](C=C[C@H](O)CCCCCCCC(=O)OC(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl (9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate?
The InChIKey is NKUJYNVHHLXCFO-WYMJOSIYSA-N. The full InChI is InChI=1S/C29H56O6Si/c1-21(2)36(22(3)4,23(5)6)35-27(24(7)33-25(8)30)20-19-26(31)17-15-13-12-14-16-18-28(32)34-29(9,10)11/h19-24,26-27,31H,12-18H2,1-11H3/t24-,26+,27+/m0/s1.
What are the key properties of tert-butyl (9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate?
tert-butyl (9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate has a molecular weight of 528.85 g/mol, XLogP of 7.49, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9R,12R,13S)-13-acetyloxy-9-hydroxy-12-tri(propan-2-yl)silyloxytetradec-10-enoate is sourced from PubChem (CID 90866933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).