[(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate

C29H42O6Si — CID 10864187

IUPAC[(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate
SMILESC=C1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](OCc4ccccc4)[C@@H](OC(C)=O)C[C@@H](C)[C@]13O2
InChIInChI=1S/C29H42O6Si/c1-19-14-25(34-21(3)30)26(32-17-22-12-10-9-11-13-22)23-15-28(18-33-36(7,8)27(4,5)6)16-24(31)20(2)29(19,23)35-28/h9-13,19,23,25-26H,2,14-18H2,1,3-8H3/t19-,23+,25+,26-,28+,29+/m1/s1
InChIKeyCWMKCDSOWIMDCG-VCUBORTBSA-N
MW514.74 g/mol
LogP5.61
Rot. Bonds7

About [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate

[(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate (PubChem CID 10864187) has the molecular formula C29H42O6Si and a molecular weight of 514.74 g/mol. Its IUPAC name is [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate
PubChem CID10864187
Molecular FormulaC29H42O6Si
Molecular Weight514.74 g/mol
Exact Mass514.28
IUPAC Name[(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate
SMILESC=C1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](OCc4ccccc4)[C@@H](OC(C)=O)C[C@@H](C)[C@]13O2
InChIInChI=1S/C29H42O6Si/c1-19-14-25(34-21(3)30)26(32-17-22-12-10-9-11-13-22)23-15-28(18-33-36(7,8)27(4,5)6)16-24(31)20(2)29(19,23)35-28/h9-13,19,23,25-26H,2,14-18H2,1,3-8H3/t19-,23+,25+,26-,28+,29+/m1/s1
InChIKeyCWMKCDSOWIMDCG-VCUBORTBSA-N
XLogP5.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate with MolForge

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Related Compounds

[(2S,4R,5R,5aS,6S,9aS,10S,10aS)-5,6,10-triacetyloxy-2-[tert-butyl(dimethyl)silyl]oxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-oxo-1,2,4,5,6,7,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate
CID 44585417
[(1R,5S,6R,7S,8R,9R,12R)-8-acetyl-5,6,12-triacetyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 76312938
[(1R,4S,5S,6R,7S,8R,9R,12R)-4-acetyl-5,6,8,12-tetraacetyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 76320166
[(1R,4S,5S,6S,7S,9R,12R)-4-acetyl-5,6,12-triacetyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 76331059
methyl (1S,4R,5R,8R,9S,11R,13R,14R)-5-[tert-butyl(dimethyl)silyl]oxy-8-(2-oxoethyl)-11-phenyl-3,10,12-trioxatetracyclo[6.5.1.19,13.04,14]pentadec-6-ene-1-carboxylate
CID 10006696
[(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodec-9-en-4-yl] acetate
CID 10896376
2-trimethylsilylethyl (1R,2R,6R,7S)-8-oxo-5,6-bis(phenylmethoxy)-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate
CID 13703857
2-trimethylsilylethyl (1S,2R,6R,7R)-8-oxo-5,6-bis(phenylmethoxy)-3,9-dioxatricyclo[5.2.2.02,6]undeca-4,10-diene-10-carboxylate
CID 13703858
(2R,2'S,3S,4'S,4aR,5'S,7S,7aR)-3,4a,5'-trimethyl-2-[(2R,4S)-4-methylhex-5-en-2-yl]-4'-(phenylmethoxymethyl)-2'-prop-2-enylspiro[3,7a-dihydro-2H-furo[3,4-b]pyran-7,1'-cyclohexane]-4,5-dione
CID 24754860
(3aR,4R,4aS,8S,9aS,10R,10aR)-10-(Benzyloxy)-6-((tert-butyldimethylsilyl)oxy)-8-(((tert-butyldimethylsilyl)oxy)methyl)-2,2-dimethyl-4-vinyl-3a,4,9,9a,10,10a-hexahydro-4a,8-epoxycyclohepta[4,5]benzo[1,2-d][1,3]dioxol-5(8H)-one
CID 52918474
(3aR,4R,4aS,5S,7R,8R,9aS,10R,10aR)-5-Allyl-10-(benzyloxy)-7-bromo-8-(((tert-butyldimethylsilyl)oxy)methyl)-2,2-dimethyl-4-vinyloctahydro-4a,8-epoxycyclohepta[4,5]benzo[1,2-d][1,3]dioxol-6(5H)-one
CID 52918513
(3aR,4R,5R,5aS,9aR,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-9a-hydroxy-2,2-dimethyl-4-phenylmethoxy-9b-propyl-4,5,5a,6-tetrahydro-3aH-naphtho[1,2-d][1,3]dioxol-9-one
CID 56934689

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate?
The IUPAC name of [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate (CID 10864187) is [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate.
What is the SMILES notation for [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate?
The canonical SMILES for [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate is C=C1C(=O)C[C@]2(CO[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](OCc4ccccc4)[C@@H](OC(C)=O)C[C@@H](C)[C@]13O2.
What is the InChIKey of [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate?
The InChIKey is CWMKCDSOWIMDCG-VCUBORTBSA-N. The full InChI is InChI=1S/C29H42O6Si/c1-19-14-25(34-21(3)30)26(32-17-22-12-10-9-11-13-22)23-15-28(18-33-36(7,8)27(4,5)6)16-24(31)20(2)29(19,23)35-28/h9-13,19,23,25-26H,2,14-18H2,1,3-8H3/t19-,23+,25+,26-,28+,29+/m1/s1.
What are the key properties of [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate?
[(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate has a molecular weight of 514.74 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5R,6S,8S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-11-methylidene-10-oxo-5-phenylmethoxy-12-oxatricyclo[6.3.1.01,6]dodecan-4-yl] acetate is sourced from PubChem (CID 10864187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).