(1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one

C34H50O8Si — CID 10841476

IUPAC(1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one
SMILESC=C[C@H]1O[C@@H](c2ccc(OC)cc2)OC[C@@]1(OCOCC[Si](C)(C)C)[C@H]1C=C[C@]23CC[C@H]([C@@H](OCOC)C(=O)[C@@H]12)C3(C)C
InChIInChI=1S/C34H50O8Si/c1-9-27-34(41-22-38-18-19-43(6,7)8,20-39-31(42-27)23-10-12-24(37-5)13-11-23)25-14-16-33-17-15-26(32(33,2)3)30(40-21-36-4)29(35)28(25)33/h9-14,16,25-28,30-31H,1,15,17-22H2,2-8H3/t25-,26+,27+,28+,30+,31-,33-,34+/m0/s1
InChIKeyZRTWUOZXCCMCTJ-OMYNOXSDSA-N
MW614.85 g/mol
LogP6.16
Rot. Bonds13

About (1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one

(1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one (PubChem CID 10841476) has the molecular formula C34H50O8Si and a molecular weight of 614.85 g/mol. Its IUPAC name is (1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one.

Molecular Properties

Compound Name(1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one
PubChem CID10841476
Molecular FormulaC34H50O8Si
Molecular Weight614.85 g/mol
Exact Mass614.33
IUPAC Name(1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one
SMILESC=C[C@H]1O[C@@H](c2ccc(OC)cc2)OC[C@@]1(OCOCC[Si](C)(C)C)[C@H]1C=C[C@]23CC[C@H]([C@@H](OCOC)C(=O)[C@@H]12)C3(C)C
InChIInChI=1S/C34H50O8Si/c1-9-27-34(41-22-38-18-19-43(6,7)8,20-39-31(42-27)23-10-12-24(37-5)13-11-23)25-14-16-33-17-15-26(32(33,2)3)30(40-21-36-4)29(35)28(25)33/h9-14,16,25-28,30-31H,1,15,17-22H2,2-8H3/t25-,26+,27+,28+,30+,31-,33-,34+/m0/s1
InChIKeyZRTWUOZXCCMCTJ-OMYNOXSDSA-N
XLogP6.16
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.85
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one?
The IUPAC name of (1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one (CID 10841476) is (1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one.
What is the SMILES notation for (1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one?
The canonical SMILES for (1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one is C=C[C@H]1O[C@@H](c2ccc(OC)cc2)OC[C@@]1(OCOCC[Si](C)(C)C)[C@H]1C=C[C@]23CC[C@H]([C@@H](OCOC)C(=O)[C@@H]12)C3(C)C.
What is the InChIKey of (1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one?
The InChIKey is ZRTWUOZXCCMCTJ-OMYNOXSDSA-N. The full InChI is InChI=1S/C34H50O8Si/c1-9-27-34(41-22-38-18-19-43(6,7)8,20-39-31(42-27)23-10-12-24(37-5)13-11-23)25-14-16-33-17-15-26(32(33,2)3)30(40-21-36-4)29(35)28(25)33/h9-14,16,25-28,30-31H,1,15,17-22H2,2-8H3/t25-,26+,27+,28+,30+,31-,33-,34+/m0/s1.
What are the key properties of (1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one?
(1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one has a molecular weight of 614.85 g/mol, XLogP of 6.16, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,7R,8S)-4-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]-7-(methoxymethoxy)-11,11-dimethyltricyclo[6.2.1.01,5]undec-2-en-6-one is sourced from PubChem (CID 10841476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).