(1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one

C26H44O4Si — CID 10961339

IUPAC(1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one
SMILESCO[C@]12C=C[C@](C)(O1)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1CC2=O
InChIInChI=1S/C26H44O4Si/c1-17(2)19-12-11-18(3)20-16-23(29-31(9,10)24(4,5)6)25(7)13-14-26(28-8,30-25)22(27)15-21(19)20/h11,13-14,17,19-21,23H,12,15-16H2,1-10H3/t19-,20+,21-,23+,25+,26-/m1/s1
InChIKeyVGWSFTINYLLXEG-CQXXXZSISA-N
MW448.72 g/mol
LogP6.28
Rot. Bonds4

About (1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one

(1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one (PubChem CID 10961339) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is (1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one.

Molecular Properties

Compound Name(1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one
PubChem CID10961339
Molecular FormulaC26H44O4Si
Molecular Weight448.72 g/mol
Exact Mass448.30
IUPAC Name(1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one
SMILESCO[C@]12C=C[C@](C)(O1)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1CC2=O
InChIInChI=1S/C26H44O4Si/c1-17(2)19-12-11-18(3)20-16-23(29-31(9,10)24(4,5)6)25(7)13-14-26(28-8,30-25)22(27)15-21(19)20/h11,13-14,17,19-21,23H,12,15-16H2,1-10H3/t19-,20+,21-,23+,25+,26-/m1/s1
InChIKeyVGWSFTINYLLXEG-CQXXXZSISA-N
XLogP6.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 56.28
H-Bond Donors ≤ 50
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,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one with MolForge

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Related Compounds

[(1R,2R,4R,5R,9R,11S,12S)-11-hydroxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-yl] 2,2-dimethylpropanoate
CID 11112605
[(1S,2S,4R,8R,9S,10Z,12R)-11-(acetamidomethyl)-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] N-phenylcarbamate
CID 10791765
(1R,3S,5S,6S,7R,9Z,11S,13R,16S,17S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10,13-trimethyl-16-propan-2-yltetracyclo[9.7.0.03,7.013,17]octadec-9-en-2-one
CID 11091948
tert-butyl-dimethyl-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]oxysilane
CID 134859193
(1R,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene
CID 163030211
[(1S,2S,4S,8R,9R,12R)-12-methoxy-1,5-dimethyl-8-propan-2-yl-11-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 163193446
methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-8,12-dimethyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-2,7,13-triene-2-carboxylate
CID 637254
[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 6918335
(3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydrocyclopenta[a]naphthalen-6-one
CID 138980358
[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
CID 11028871
(1S,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-ol
CID 11033877
(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-11,11-dimethoxytricyclo[7.2.2.01,7]tridec-12-en-10-one
CID 101141709

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one?
The IUPAC name of (1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one (CID 10961339) is (1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one.
What is the SMILES notation for (1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one?
The canonical SMILES for (1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one is CO[C@]12C=C[C@](C)(O1)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1CC2=O.
What is the InChIKey of (1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one?
The InChIKey is VGWSFTINYLLXEG-CQXXXZSISA-N. The full InChI is InChI=1S/C26H44O4Si/c1-17(2)19-12-11-18(3)20-16-23(29-31(9,10)24(4,5)6)25(7)13-14-26(28-8,30-25)22(27)15-21(19)20/h11,13-14,17,19-21,23H,12,15-16H2,1-10H3/t19-,20+,21-,23+,25+,26-/m1/s1.
What are the key properties of (1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one?
(1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one has a molecular weight of 448.72 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,9R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-8,12-dimethyl-5-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-7,13-dien-2-one is sourced from PubChem (CID 10961339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).