(1S,2S,3R,4S)-1-ethenyl-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

C34H52O8Si — CID 10555813

IUPAC(1S,2S,3R,4S)-1-ethenyl-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESC=C[C@H]1O[C@@H](c2ccc(OC)cc2)OC[C@]1(/C=C\[C@@]1(O)[C@H](OCOC)[C@H]2CC[C@]1(C=C)C2(C)C)OCOCC[Si](C)(C)C
InChIInChI=1S/C34H52O8Si/c1-10-28-32(41-24-38-20-21-43(7,8)9,22-39-30(42-28)25-12-14-26(37-6)15-13-25)18-19-34(35)29(40-23-36-5)27-16-17-33(34,11-2)31(27,3)4/h10-15,18-19,27-30,35H,1-2,16-17,20-24H2,3-9H3/b19-18-/t27-,28-,29-,30+,32+,33-,34-/m1/s1
InChIKeyWZLWBEVLFHVXMN-HDZUICFSSA-N
MW616.87 g/mol
LogP6.26
Rot. Bonds15

About (1S,2S,3R,4S)-1-ethenyl-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

(1S,2S,3R,4S)-1-ethenyl-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 10555813) has the molecular formula C34H52O8Si and a molecular weight of 616.87 g/mol. Its IUPAC name is (1S,2S,3R,4S)-1-ethenyl-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,3R,4S)-1-ethenyl-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID10555813
Molecular FormulaC34H52O8Si
Molecular Weight616.87 g/mol
Exact Mass616.34
IUPAC Name(1S,2S,3R,4S)-1-ethenyl-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESC=C[C@H]1O[C@@H](c2ccc(OC)cc2)OC[C@]1(/C=C\[C@@]1(O)[C@H](OCOC)[C@H]2CC[C@]1(C=C)C2(C)C)OCOCC[Si](C)(C)C
InChIInChI=1S/C34H52O8Si/c1-10-28-32(41-24-38-20-21-43(7,8)9,22-39-30(42-28)25-12-14-26(37-6)15-13-25)18-19-34(35)29(40-23-36-5)27-16-17-33(34,11-2)31(27,3)4/h10-15,18-19,27-30,35H,1-2,16-17,20-24H2,3-9H3/b19-18-/t27-,28-,29-,30+,32+,33-,34-/m1/s1
InChIKeyWZLWBEVLFHVXMN-HDZUICFSSA-N
XLogP6.26
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.87
LogP ≤ 56.26
H-Bond Donors ≤ 51
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 (1S,2S,3R,4S)-1-ethenyl-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-1-ethenyl-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2S,3R,4S)-1-ethenyl-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (CID 10555813) is (1S,2S,3R,4S)-1-ethenyl-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2S,3R,4S)-1-ethenyl-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2S,3R,4S)-1-ethenyl-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is C=C[C@H]1O[C@@H](c2ccc(OC)cc2)OC[C@]1(/C=C\[C@@]1(O)[C@H](OCOC)[C@H]2CC[C@]1(C=C)C2(C)C)OCOCC[Si](C)(C)C.
What is the InChIKey of (1S,2S,3R,4S)-1-ethenyl-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is WZLWBEVLFHVXMN-HDZUICFSSA-N. The full InChI is InChI=1S/C34H52O8Si/c1-10-28-32(41-24-38-20-21-43(7,8)9,22-39-30(42-28)25-12-14-26(37-6)15-13-25)18-19-34(35)29(40-23-36-5)27-16-17-33(34,11-2)31(27,3)4/h10-15,18-19,27-30,35H,1-2,16-17,20-24H2,3-9H3/b19-18-/t27-,28-,29-,30+,32+,33-,34-/m1/s1.
What are the key properties of (1S,2S,3R,4S)-1-ethenyl-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
(1S,2S,3R,4S)-1-ethenyl-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 616.87 g/mol, XLogP of 6.26, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-1-ethenyl-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 10555813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).