[(1S,2S,3S,8R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methoxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] 1-methylcyclohexa-2,5-diene-1-carboxylate

C34H52O6Si — CID 10507549

IUPAC[(1S,2S,3S,8R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methoxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] 1-methylcyclohexa-2,5-diene-1-carboxylate
SMILESCOC1=CCC[C@@]2(C)C(=O)CC3=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)C4(C)C=CCC=C4)[C@@H]12)C3(C)C
InChIInChI=1S/C34H52O6Si/c1-22-23-20-26(35)33(8)19-15-16-24(38-9)27(33)28(39-29(36)32(7)17-13-12-14-18-32)34(37,31(23,5)6)21-25(22)40-41(10,11)30(2,3)4/h13-14,16-18,25,27-28,37H,12,15,19-21H2,1-11H3/t25-,27+,28-,33-,34+/m0/s1
InChIKeyOYKNSSZDTBKWPC-JFAAUNPTSA-N
MW584.87 g/mol
LogP7.21
Rot. Bonds5

About [(1S,2S,3S,8R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methoxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] 1-methylcyclohexa-2,5-diene-1-carboxylate

[(1S,2S,3S,8R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methoxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] 1-methylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 10507549) has the molecular formula C34H52O6Si and a molecular weight of 584.87 g/mol. Its IUPAC name is [(1S,2S,3S,8R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methoxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] 1-methylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Name[(1S,2S,3S,8R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methoxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] 1-methylcyclohexa-2,5-diene-1-carboxylate
PubChem CID10507549
Molecular FormulaC34H52O6Si
Molecular Weight584.87 g/mol
Exact Mass584.35
IUPAC Name[(1S,2S,3S,8R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methoxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] 1-methylcyclohexa-2,5-diene-1-carboxylate
SMILESCOC1=CCC[C@@]2(C)C(=O)CC3=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)C4(C)C=CCC=C4)[C@@H]12)C3(C)C
InChIInChI=1S/C34H52O6Si/c1-22-23-20-26(35)33(8)19-15-16-24(38-9)27(33)28(39-29(36)32(7)17-13-12-14-18-32)34(37,31(23,5)6)21-25(22)40-41(10,11)30(2,3)4/h13-14,16-18,25,27-28,37H,12,15,19-21H2,1-11H3/t25-,27+,28-,33-,34+/m0/s1
InChIKeyOYKNSSZDTBKWPC-JFAAUNPTSA-N
XLogP7.21
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.87
LogP ≤ 57.21
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 [(1S,2S,3S,8R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methoxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] 1-methylcyclohexa-2,5-diene-1-carboxylate with MolForge

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Related Compounds

(3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-tributylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
CID 134916490
(1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
CID 10974085

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,8R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methoxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] 1-methylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of [(1S,2S,3S,8R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methoxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] 1-methylcyclohexa-2,5-diene-1-carboxylate (CID 10507549) is [(1S,2S,3S,8R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methoxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] 1-methylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for [(1S,2S,3S,8R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methoxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] 1-methylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for [(1S,2S,3S,8R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methoxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] 1-methylcyclohexa-2,5-diene-1-carboxylate is COC1=CCC[C@@]2(C)C(=O)CC3=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)C4(C)C=CCC=C4)[C@@H]12)C3(C)C.
What is the InChIKey of [(1S,2S,3S,8R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methoxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] 1-methylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is OYKNSSZDTBKWPC-JFAAUNPTSA-N. The full InChI is InChI=1S/C34H52O6Si/c1-22-23-20-26(35)33(8)19-15-16-24(38-9)27(33)28(39-29(36)32(7)17-13-12-14-18-32)34(37,31(23,5)6)21-25(22)40-41(10,11)30(2,3)4/h13-14,16-18,25,27-28,37H,12,15,19-21H2,1-11H3/t25-,27+,28-,33-,34+/m0/s1.
What are the key properties of [(1S,2S,3S,8R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methoxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] 1-methylcyclohexa-2,5-diene-1-carboxylate?
[(1S,2S,3S,8R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methoxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] 1-methylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 584.87 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,8R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-4-methoxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] 1-methylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 10507549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).