(1R,4S,6S,10R,11R,12R,13R,14R,16R,18R)-12-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,11,15,15,18-pentamethyl-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one

C30H52O6Si2 — CID 134844662

IUPAC(1R,4S,6S,10R,11R,12R,13R,14R,16R,18R)-12-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,11,15,15,18-pentamethyl-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one
SMILESC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@]2(O[Si](C)(C)C)C2=C[C@@](C)(O)C[C@]24OC(=O)O[C@H]14)C3(C)C
InChIInChI=1S/C30H52O6Si2/c1-17-14-19-21(27(19,6)7)22-23(35-38(12,13)26(3,4)5)18(2)24-29(34-25(31)33-24)16-28(8,32)15-20(29)30(17,22)36-37(9,10)11/h15,17-19,21-24,32H,14,16H2,1-13H3/t17-,18+,19-,21-,22-,23-,24-,28-,29+,30+/m1/s1
InChIKeyFLYZNVKGXUXMBE-KRFDWOKJSA-N
MW564.91 g/mol
LogP6.90
Rot. Bonds4

About (1R,4S,6S,10R,11R,12R,13R,14R,16R,18R)-12-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,11,15,15,18-pentamethyl-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one

(1R,4S,6S,10R,11R,12R,13R,14R,16R,18R)-12-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,11,15,15,18-pentamethyl-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one (PubChem CID 134844662) has the molecular formula C30H52O6Si2 and a molecular weight of 564.91 g/mol. Its IUPAC name is (1R,4S,6S,10R,11R,12R,13R,14R,16R,18R)-12-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,11,15,15,18-pentamethyl-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one.

Molecular Properties

Compound Name(1R,4S,6S,10R,11R,12R,13R,14R,16R,18R)-12-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,11,15,15,18-pentamethyl-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one
PubChem CID134844662
Molecular FormulaC30H52O6Si2
Molecular Weight564.91 g/mol
Exact Mass564.33
IUPAC Name(1R,4S,6S,10R,11R,12R,13R,14R,16R,18R)-12-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,11,15,15,18-pentamethyl-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one
SMILESC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@]2(O[Si](C)(C)C)C2=C[C@@](C)(O)C[C@]24OC(=O)O[C@H]14)C3(C)C
InChIInChI=1S/C30H52O6Si2/c1-17-14-19-21(27(19,6)7)22-23(35-38(12,13)26(3,4)5)18(2)24-29(34-25(31)33-24)16-28(8,32)15-20(29)30(17,22)36-37(9,10)11/h15,17-19,21-24,32H,14,16H2,1-13H3/t17-,18+,19-,21-,22-,23-,24-,28-,29+,30+/m1/s1
InChIKeyFLYZNVKGXUXMBE-KRFDWOKJSA-N
XLogP6.90
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.91
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,4S,6S,10R,11R,12R,13R,14R,16R,18R)-12-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,11,15,15,18-pentamethyl-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S,10R,11R,12R,13R,14R,16R,18R)-12-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,11,15,15,18-pentamethyl-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one?
The IUPAC name of (1R,4S,6S,10R,11R,12R,13R,14R,16R,18R)-12-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,11,15,15,18-pentamethyl-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one (CID 134844662) is (1R,4S,6S,10R,11R,12R,13R,14R,16R,18R)-12-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,11,15,15,18-pentamethyl-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one.
What is the SMILES notation for (1R,4S,6S,10R,11R,12R,13R,14R,16R,18R)-12-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,11,15,15,18-pentamethyl-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one?
The canonical SMILES for (1R,4S,6S,10R,11R,12R,13R,14R,16R,18R)-12-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,11,15,15,18-pentamethyl-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one is C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2[C@H]3[C@@H](C[C@@H](C)[C@]2(O[Si](C)(C)C)C2=C[C@@](C)(O)C[C@]24OC(=O)O[C@H]14)C3(C)C.
What is the InChIKey of (1R,4S,6S,10R,11R,12R,13R,14R,16R,18R)-12-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,11,15,15,18-pentamethyl-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one?
The InChIKey is FLYZNVKGXUXMBE-KRFDWOKJSA-N. The full InChI is InChI=1S/C30H52O6Si2/c1-17-14-19-21(27(19,6)7)22-23(35-38(12,13)26(3,4)5)18(2)24-29(34-25(31)33-24)16-28(8,32)15-20(29)30(17,22)36-37(9,10)11/h15,17-19,21-24,32H,14,16H2,1-13H3/t17-,18+,19-,21-,22-,23-,24-,28-,29+,30+/m1/s1.
What are the key properties of (1R,4S,6S,10R,11R,12R,13R,14R,16R,18R)-12-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,11,15,15,18-pentamethyl-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one?
(1R,4S,6S,10R,11R,12R,13R,14R,16R,18R)-12-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,11,15,15,18-pentamethyl-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one has a molecular weight of 564.91 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S,10R,11R,12R,13R,14R,16R,18R)-12-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4,11,15,15,18-pentamethyl-1-trimethylsilyloxy-7,9-dioxapentacyclo[11.5.0.02,6.06,10.014,16]octadec-2-en-8-one is sourced from PubChem (CID 134844662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).