(1S,2R,6S,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one

C28H42O7Si — CID 11432358

IUPAC(1S,2R,6S,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one
SMILESCC1(C)O[C@@H]2[C@H]3C[C@H]4OC(=O)C[C@]2(O1)[C@H]4[C@@H](COCc1ccccc1)[C@@H]3COCOCC[Si](C)(C)C
InChIInChI=1S/C28H42O7Si/c1-27(2)34-26-20-13-23-25(28(26,35-27)14-24(29)33-23)22(17-31-15-19-9-7-6-8-10-19)21(20)16-32-18-30-11-12-36(3,4)5/h6-10,20-23,25-26H,11-18H2,1-5H3/t20-,21+,22-,23+,25-,26+,28-/m0/s1
InChIKeyFTPABDIJEGEQPE-SZHJZSLISA-N
MW518.72 g/mol
LogP4.62
Rot. Bonds11

About (1S,2R,6S,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one

(1S,2R,6S,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one (PubChem CID 11432358) has the molecular formula C28H42O7Si and a molecular weight of 518.72 g/mol. Its IUPAC name is (1S,2R,6S,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one.

Molecular Properties

Compound Name(1S,2R,6S,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one
PubChem CID11432358
Molecular FormulaC28H42O7Si
Molecular Weight518.72 g/mol
Exact Mass518.27
IUPAC Name(1S,2R,6S,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one
SMILESCC1(C)O[C@@H]2[C@H]3C[C@H]4OC(=O)C[C@]2(O1)[C@H]4[C@@H](COCc1ccccc1)[C@@H]3COCOCC[Si](C)(C)C
InChIInChI=1S/C28H42O7Si/c1-27(2)34-26-20-13-23-25(28(26,35-27)14-24(29)33-23)22(17-31-15-19-9-7-6-8-10-19)21(20)16-32-18-30-11-12-36(3,4)5/h6-10,20-23,25-26H,11-18H2,1-5H3/t20-,21+,22-,23+,25-,26+,28-/m0/s1
InChIKeyFTPABDIJEGEQPE-SZHJZSLISA-N
XLogP4.62
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.72
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one?
The IUPAC name of (1S,2R,6S,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one (CID 11432358) is (1S,2R,6S,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one.
What is the SMILES notation for (1S,2R,6S,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one?
The canonical SMILES for (1S,2R,6S,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one is CC1(C)O[C@@H]2[C@H]3C[C@H]4OC(=O)C[C@]2(O1)[C@H]4[C@@H](COCc1ccccc1)[C@@H]3COCOCC[Si](C)(C)C.
What is the InChIKey of (1S,2R,6S,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one?
The InChIKey is FTPABDIJEGEQPE-SZHJZSLISA-N. The full InChI is InChI=1S/C28H42O7Si/c1-27(2)34-26-20-13-23-25(28(26,35-27)14-24(29)33-23)22(17-31-15-19-9-7-6-8-10-19)21(20)16-32-18-30-11-12-36(3,4)5/h6-10,20-23,25-26H,11-18H2,1-5H3/t20-,21+,22-,23+,25-,26+,28-/m0/s1.
What are the key properties of (1S,2R,6S,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one?
(1S,2R,6S,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one has a molecular weight of 518.72 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,10R,11S,12S,13S)-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one is sourced from PubChem (CID 11432358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).