(1S,2R,6R,7R,10R,11S,12S,13S)-7-ethenyl-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one

C30H44O7Si — CID 11214908

IUPAC(1S,2R,6R,7R,10R,11S,12S,13S)-7-ethenyl-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one
SMILESC=C[C@H]1C(=O)O[C@@H]2C[C@H]3[C@@H](COCOCC[Si](C)(C)C)[C@H](COCc4ccccc4)[C@@H]2[C@@]12OC(C)(C)O[C@H]32
InChIInChI=1S/C30H44O7Si/c1-7-24-28(31)35-25-15-21-22(17-34-19-32-13-14-38(4,5)6)23(18-33-16-20-11-9-8-10-12-20)26(25)30(24)27(21)36-29(2,3)37-30/h7-12,21-27H,1,13-19H2,2-6H3/t21-,22+,23-,24-,25+,26-,27+,30-/m0/s1
InChIKeyJTJTWIHLPBUDKL-PBDHOZCRSA-N
MW544.76 g/mol
LogP5.03
Rot. Bonds12

About (1S,2R,6R,7R,10R,11S,12S,13S)-7-ethenyl-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one

(1S,2R,6R,7R,10R,11S,12S,13S)-7-ethenyl-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one (PubChem CID 11214908) has the molecular formula C30H44O7Si and a molecular weight of 544.76 g/mol. Its IUPAC name is (1S,2R,6R,7R,10R,11S,12S,13S)-7-ethenyl-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,6R,7R,10R,11S,12S,13S)-7-ethenyl-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one
PubChem CID11214908
Molecular FormulaC30H44O7Si
Molecular Weight544.76 g/mol
Exact Mass544.29
IUPAC Name(1S,2R,6R,7R,10R,11S,12S,13S)-7-ethenyl-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one
SMILESC=C[C@H]1C(=O)O[C@@H]2C[C@H]3[C@@H](COCOCC[Si](C)(C)C)[C@H](COCc4ccccc4)[C@@H]2[C@@]12OC(C)(C)O[C@H]32
InChIInChI=1S/C30H44O7Si/c1-7-24-28(31)35-25-15-21-22(17-34-19-32-13-14-38(4,5)6)23(18-33-16-20-11-9-8-10-12-20)26(25)30(24)27(21)36-29(2,3)37-30/h7-12,21-27H,1,13-19H2,2-6H3/t21-,22+,23-,24-,25+,26-,27+,30-/m0/s1
InChIKeyJTJTWIHLPBUDKL-PBDHOZCRSA-N
XLogP5.03
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.76
LogP ≤ 55.03
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,6R,7R,10R,11S,12S,13S)-7-ethenyl-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,10R,11S,12S,13S)-7-ethenyl-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,6R,7R,10R,11S,12S,13S)-7-ethenyl-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one (CID 11214908) is (1S,2R,6R,7R,10R,11S,12S,13S)-7-ethenyl-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,6R,7R,10R,11S,12S,13S)-7-ethenyl-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,6R,7R,10R,11S,12S,13S)-7-ethenyl-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one is C=C[C@H]1C(=O)O[C@@H]2C[C@H]3[C@@H](COCOCC[Si](C)(C)C)[C@H](COCc4ccccc4)[C@@H]2[C@@]12OC(C)(C)O[C@H]32.
What is the InChIKey of (1S,2R,6R,7R,10R,11S,12S,13S)-7-ethenyl-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 JTJTWIHLPBUDKL-PBDHOZCRSA-N. The full InChI is InChI=1S/C30H44O7Si/c1-7-24-28(31)35-25-15-21-22(17-34-19-32-13-14-38(4,5)6)23(18-33-16-20-11-9-8-10-12-20)26(25)30(24)27(21)36-29(2,3)37-30/h7-12,21-27H,1,13-19H2,2-6H3/t21-,22+,23-,24-,25+,26-,27+,30-/m0/s1.
What are the key properties of (1S,2R,6R,7R,10R,11S,12S,13S)-7-ethenyl-4,4-dimethyl-12-(phenylmethoxymethyl)-13-(2-trimethylsilylethoxymethoxymethyl)-3,5,9-trioxatetracyclo[8.3.1.02,6.06,11]tetradecan-8-one?
(1S,2R,6R,7R,10R,11S,12S,13S)-7-ethenyl-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 544.76 g/mol, XLogP of 5.03, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,10R,11S,12S,13S)-7-ethenyl-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 11214908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).