(1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione

C25H38O5Si — CID 11048574

IUPAC(1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione
SMILESCC1=CC(=O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]4OC(C)(O)[C@@H](C)[C@@H]4[C@H]3[C@@]2(C)C1=O
InChIInChI=1S/C25H38O5Si/c1-13-10-17(26)16-12-18(30-31(8,9)23(3,4)5)15-11-19-20(14(2)25(7,28)29-19)21(15)24(16,6)22(13)27/h10,14,16,19-21,28H,11-12H2,1-9H3/t14-,16+,19-,20-,21-,24-,25?/m0/s1
InChIKeyZWXIYIWNGQDLEF-VIGVWRSTSA-N
MW446.66 g/mol
LogP4.77
Rot. Bonds2

About (1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione

(1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione (PubChem CID 11048574) has the molecular formula C25H38O5Si and a molecular weight of 446.66 g/mol. Its IUPAC name is (1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione
PubChem CID11048574
Molecular FormulaC25H38O5Si
Molecular Weight446.66 g/mol
Exact Mass446.25
IUPAC Name(1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione
SMILESCC1=CC(=O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]4OC(C)(O)[C@@H](C)[C@@H]4[C@H]3[C@@]2(C)C1=O
InChIInChI=1S/C25H38O5Si/c1-13-10-17(26)16-12-18(30-31(8,9)23(3,4)5)15-11-19-20(14(2)25(7,28)29-19)21(15)24(16,6)22(13)27/h10,14,16,19-21,28H,11-12H2,1-9H3/t14-,16+,19-,20-,21-,24-,25?/m0/s1
InChIKeyZWXIYIWNGQDLEF-VIGVWRSTSA-N
XLogP4.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione?
The IUPAC name of (1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione (CID 11048574) is (1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione?
The canonical SMILES for (1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione is CC1=CC(=O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3C[C@@H]4OC(C)(O)[C@@H](C)[C@@H]4[C@H]3[C@@]2(C)C1=O.
What is the InChIKey of (1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione?
The InChIKey is ZWXIYIWNGQDLEF-VIGVWRSTSA-N. The full InChI is InChI=1S/C25H38O5Si/c1-13-10-17(26)16-12-18(30-31(8,9)23(3,4)5)15-11-19-20(14(2)25(7,28)29-19)21(15)24(16,6)22(13)27/h10,14,16,19-21,28H,11-12H2,1-9H3/t14-,16+,19-,20-,21-,24-,25?/m0/s1.
What are the key properties of (1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione?
(1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione has a molecular weight of 446.66 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-2,4,14,15-tetramethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,6-dione is sourced from PubChem (CID 11048574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).