(1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one

C34H62O4Si2 — CID 11114602

IUPAC(1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one
SMILESCO[C@H]1[C@@H]2C=C(O[Si](C(C)C)(C(C)C)C(C)C)CC[C@@H]2C(=O)CC2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C2(C)C
InChIInChI=1S/C34H62O4Si2/c1-21(2)40(22(3)4,23(5)6)37-25-16-17-26-27(18-25)32(36-13)29-20-31(38-39(14,15)33(8,9)10)24(7)28(19-30(26)35)34(29,11)12/h18,21-23,26-27,29,31-32H,16-17,19-20H2,1-15H3/t26-,27+,29-,31-,32-/m0/s1
InChIKeyQFGOKAWWWUQRII-LKEYKECPSA-N
MW591.04 g/mol
LogP9.83
Rot. Bonds8

About (1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one

(1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one (PubChem CID 11114602) has the molecular formula C34H62O4Si2 and a molecular weight of 591.04 g/mol. Its IUPAC name is (1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one.

Molecular Properties

Compound Name(1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one
PubChem CID11114602
Molecular FormulaC34H62O4Si2
Molecular Weight591.04 g/mol
Exact Mass590.42
IUPAC Name(1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one
SMILESCO[C@H]1[C@@H]2C=C(O[Si](C(C)C)(C(C)C)C(C)C)CC[C@@H]2C(=O)CC2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C2(C)C
InChIInChI=1S/C34H62O4Si2/c1-21(2)40(22(3)4,23(5)6)37-25-16-17-26-27(18-25)32(36-13)29-20-31(38-39(14,15)33(8,9)10)24(7)28(19-30(26)35)34(29,11)12/h18,21-23,26-27,29,31-32H,16-17,19-20H2,1-15H3/t26-,27+,29-,31-,32-/m0/s1
InChIKeyQFGOKAWWWUQRII-LKEYKECPSA-N
XLogP9.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.04
LogP ≤ 59.83
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,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one with MolForge

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Related Compounds

(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,10,10-trimethylbicyclo[4.3.1]dec-6-en-2-one
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CID 10570034
[(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate
CID 11026892
2-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580
(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylcyclohex-2-en-1-one
CID 23631211
3-[tert-butyl(dimethyl)silyl]oxy-1-propan-2-ylpyrrolidin-2-one
CID 171088967
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CID 170702889
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490
tert-butyl-dimethyl-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]oxysilane
CID 134859193
methyl (1S,2R,4R,7R,8R,9S,10S,11R,12R,13S,16R,17S)-10-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-1,5,9,16-tetramethyl-8-tri(propan-2-yl)silyloxy-20-oxapentacyclo[13.4.1.02,13.04,12.07,11]icosa-5,14-diene-14-carboxylate
CID 42597492
3-[tert-butyl(dimethyl)silyl]oxy-1,4,4-trimethylpyrrolidin-2-one
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(1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one
CID 101108021

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one?
The IUPAC name of (1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one (CID 11114602) is (1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one.
What is the SMILES notation for (1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one?
The canonical SMILES for (1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one is CO[C@H]1[C@@H]2C=C(O[Si](C(C)C)(C(C)C)C(C)C)CC[C@@H]2C(=O)CC2=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1C2(C)C.
What is the InChIKey of (1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one?
The InChIKey is QFGOKAWWWUQRII-LKEYKECPSA-N. The full InChI is InChI=1S/C34H62O4Si2/c1-21(2)40(22(3)4,23(5)6)37-25-16-17-26-27(18-25)32(36-13)29-20-31(38-39(14,15)33(8,9)10)24(7)28(19-30(26)35)34(29,11)12/h18,21-23,26-27,29,31-32H,16-17,19-20H2,1-15H3/t26-,27+,29-,31-,32-/m0/s1.
What are the key properties of (1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one?
(1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one has a molecular weight of 591.04 g/mol, XLogP of 9.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,8S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-12,15,15-trimethyl-5-tri(propan-2-yl)silyloxytricyclo[9.3.1.03,8]pentadeca-4,11-dien-9-one is sourced from PubChem (CID 11114602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).