(1S,2R,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one

C36H60O7Si2 — CID 11354328

IUPAC(1S,2R,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one
SMILESC=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]12OC(C)(C)O[C@@H]1[C@H]1CC(=O)[C@@H]2[C@@H](COCc2ccccc2)[C@@H]1COCOCC[Si](C)(C)C
InChIInChI=1S/C36H60O7Si2/c1-12-27(22-41-45(10,11)34(2,3)4)36-32-30(24-39-21-26-16-14-13-15-17-26)29(23-40-25-38-18-19-44(7,8)9)28(20-31(32)37)33(36)42-35(5,6)43-36/h12-17,27-30,32-33H,1,18-25H2,2-11H3/t27-,28-,29+,30-,32-,33+,36-/m0/s1
InChIKeyPMTMBHUQGPRGCW-CEZJPINXSA-N
MW661.04 g/mol
LogP7.70
Rot. Bonds16

About (1S,2R,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one

(1S,2R,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one (PubChem CID 11354328) has the molecular formula C36H60O7Si2 and a molecular weight of 661.04 g/mol. Its IUPAC name is (1S,2R,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one.

Molecular Properties

Compound Name(1S,2R,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one
PubChem CID11354328
Molecular FormulaC36H60O7Si2
Molecular Weight661.04 g/mol
Exact Mass660.39
IUPAC Name(1S,2R,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one
SMILESC=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]12OC(C)(C)O[C@@H]1[C@H]1CC(=O)[C@@H]2[C@@H](COCc2ccccc2)[C@@H]1COCOCC[Si](C)(C)C
InChIInChI=1S/C36H60O7Si2/c1-12-27(22-41-45(10,11)34(2,3)4)36-32-30(24-39-21-26-16-14-13-15-17-26)29(23-40-25-38-18-19-44(7,8)9)28(20-31(32)37)33(36)42-35(5,6)43-36/h12-17,27-30,32-33H,1,18-25H2,2-11H3/t27-,28-,29+,30-,32-,33+,36-/m0/s1
InChIKeyPMTMBHUQGPRGCW-CEZJPINXSA-N
XLogP7.70
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.04
LogP ≤ 57.70
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,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one?
The IUPAC name of (1S,2R,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one (CID 11354328) is (1S,2R,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one.
What is the SMILES notation for (1S,2R,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one?
The canonical SMILES for (1S,2R,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one is C=C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@]12OC(C)(C)O[C@@H]1[C@H]1CC(=O)[C@@H]2[C@@H](COCc2ccccc2)[C@@H]1COCOCC[Si](C)(C)C.
What is the InChIKey of (1S,2R,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one?
The InChIKey is PMTMBHUQGPRGCW-CEZJPINXSA-N. The full InChI is InChI=1S/C36H60O7Si2/c1-12-27(22-41-45(10,11)34(2,3)4)36-32-30(24-39-21-26-16-14-13-15-17-26)29(23-40-25-38-18-19-44(7,8)9)28(20-31(32)37)33(36)42-35(5,6)43-36/h12-17,27-30,32-33H,1,18-25H2,2-11H3/t27-,28-,29+,30-,32-,33+,36-/m0/s1.
What are the key properties of (1S,2R,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one?
(1S,2R,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one has a molecular weight of 661.04 g/mol, XLogP of 7.70, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,10S,11S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl]-4,4-dimethyl-11-(phenylmethoxymethyl)-10-(2-trimethylsilylethoxymethoxymethyl)-3,5-dioxatricyclo[5.2.2.02,6]undecan-8-one is sourced from PubChem (CID 11354328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).