(1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid

C26H42O5Si — CID 11145020

IUPAC(1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid
SMILESCC1=CC[C@H]2C(=O)[C@H]3C(C(=O)O)=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@@H](O)[C@@H]1C2(C)C
InChIInChI=1S/C26H42O5Si/c1-15-10-12-17-22(28)21-16(23(29)30)11-13-19(31-32(8,9)24(2,3)4)26(21,7)14-18(27)20(15)25(17,5)6/h10-11,17-21,27H,12-14H2,1-9H3,(H,29,30)/t17-,18+,19-,20+,21+,26+/m0/s1
InChIKeyRLAIVVYYIGIXRI-NSTSXWEISA-N
MW462.70 g/mol
LogP5.36
Rot. Bonds3

About (1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid

(1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid (PubChem CID 11145020) has the molecular formula C26H42O5Si and a molecular weight of 462.70 g/mol. Its IUPAC name is (1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid
PubChem CID11145020
Molecular FormulaC26H42O5Si
Molecular Weight462.70 g/mol
Exact Mass462.28
IUPAC Name(1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid
SMILESCC1=CC[C@H]2C(=O)[C@H]3C(C(=O)O)=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@@H](O)[C@@H]1C2(C)C
InChIInChI=1S/C26H42O5Si/c1-15-10-12-17-22(28)21-16(23(29)30)11-13-19(31-32(8,9)24(2,3)4)26(21,7)14-18(27)20(15)25(17,5)6/h10-11,17-21,27H,12-14H2,1-9H3,(H,29,30)/t17-,18+,19-,20+,21+,26+/m0/s1
InChIKeyRLAIVVYYIGIXRI-NSTSXWEISA-N
XLogP5.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid?
The IUPAC name of (1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid (CID 11145020) is (1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid.
What is the SMILES notation for (1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid?
The canonical SMILES for (1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid is CC1=CC[C@H]2C(=O)[C@H]3C(C(=O)O)=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)C[C@@H](O)[C@@H]1C2(C)C.
What is the InChIKey of (1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid?
The InChIKey is RLAIVVYYIGIXRI-NSTSXWEISA-N. The full InChI is InChI=1S/C26H42O5Si/c1-15-10-12-17-22(28)21-16(23(29)30)11-13-19(31-32(8,9)24(2,3)4)26(21,7)14-18(27)20(15)25(17,5)6/h10-11,17-21,27H,12-14H2,1-9H3,(H,29,30)/t17-,18+,19-,20+,21+,26+/m0/s1.
What are the key properties of (1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid?
(1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid has a molecular weight of 462.70 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7S,8S,10R,11S)-7-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-8,12,15,15-tetramethyl-2-oxotricyclo[9.3.1.03,8]pentadeca-4,12-diene-4-carboxylic acid is sourced from PubChem (CID 11145020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).