(Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid

C36H74O7Si3 — CID 11377513

IUPAC(Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid
SMILESC[C@@H](CCC/C=C\C[C@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H74O7Si3/c1-26(23-21-19-20-22-24-29(42-44(12,13)14)28(3)41-45(15,16)34(4,5)6)32(39)27(2)33(40)36(10,11)30(25-31(37)38)43-46(17,18)35(7,8)9/h20,22,26-30,32,39H,19,21,23-25H2,1-18H3,(H,37,38)/b22-20-/t26-,27+,28+,29-,30-,32-/m0/s1
InChIKeyGJOIGANGSBQCKS-ADUQDQLFSA-N
MW703.24 g/mol
LogP9.83
Rot. Bonds20

About (Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid

(Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid (PubChem CID 11377513) has the molecular formula C36H74O7Si3 and a molecular weight of 703.24 g/mol. Its IUPAC name is (Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid.

Molecular Properties

Compound Name(Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid
PubChem CID11377513
Molecular FormulaC36H74O7Si3
Molecular Weight703.24 g/mol
Exact Mass702.47
IUPAC Name(Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid
SMILESC[C@@H](CCC/C=C\C[C@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H74O7Si3/c1-26(23-21-19-20-22-24-29(42-44(12,13)14)28(3)41-45(15,16)34(4,5)6)32(39)27(2)33(40)36(10,11)30(25-31(37)38)43-46(17,18)35(7,8)9/h20,22,26-30,32,39H,19,21,23-25H2,1-18H3,(H,37,38)/b22-20-/t26-,27+,28+,29-,30-,32-/m0/s1
InChIKeyGJOIGANGSBQCKS-ADUQDQLFSA-N
XLogP9.83
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.24
LogP ≤ 59.83
H-Bond Donors ≤ 52
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'}

Analyze (Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid with MolForge

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Related Compounds

3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxoundec-9-enoic acid
CID 173125300
(4S,7R,8S,9S)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-5,5,7,9-tetramethyl-12-phenylmethoxydodec-1-en-6-one
CID 67268331
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid
CID 101339445
(3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,12-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)tridec-12-enoic acid
CID 59627900
(12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 6010139
3,4-bis(trimethylsilyloxy)pentanoic acid
CID 87303554
(3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 71752741
propan-2-yl (3S,6R,7S,8S,12Z,15S,16E)-15-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-phenylmethoxyheptadeca-12,16-dienoate
CID 101110325
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[(1S,2S)-2-[(2R)-2-(1,2-dimethylbenzimidazol-5-yl)-2-hydroxyethyl]cyclopropyl]-4,4,6,8-tetramethyl-5-oxoundecanoic acid
CID 59550931
(5S,6S,7R,10S)-6,10-dihydroxy-12-methoxy-5,7,9,9-tetramethyl-8,12-dioxododecanoic acid
CID 11824170
11-hydroxydodec-6-enoic acid
CID 123616769
(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-6-methylheptanoic acid
CID 15469389

Frequently Asked Questions

What is the IUPAC name of (Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid?
The IUPAC name of (Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid (CID 11377513) is (Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid.
What is the SMILES notation for (Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid?
The canonical SMILES for (Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid is C[C@@H](CCC/C=C\C[C@H](O[Si](C)(C)C)[C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid?
The InChIKey is GJOIGANGSBQCKS-ADUQDQLFSA-N. The full InChI is InChI=1S/C36H74O7Si3/c1-26(23-21-19-20-22-24-29(42-44(12,13)14)28(3)41-45(15,16)34(4,5)6)32(39)27(2)33(40)36(10,11)30(25-31(37)38)43-46(17,18)35(7,8)9/h20,22,26-30,32,39H,19,21,23-25H2,1-18H3,(H,37,38)/b22-20-/t26-,27+,28+,29-,30-,32-/m0/s1.
What are the key properties of (Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid?
(Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid has a molecular weight of 703.24 g/mol, XLogP of 9.83, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S,6R,7S,8S,15S,16R)-3,16-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-4,4,6,8-tetramethyl-5-oxo-15-trimethylsilyloxyheptadec-12-enoic acid is sourced from PubChem (CID 11377513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).