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

C41H58O10Si — CID 11136383

IUPAC(1S,2S,3R,4S)-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-1-[(Z)-2-(4-methoxyphenoxy)ethenyl]-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\Oc1ccc(OC)cc1)C2(C)C)OCOCC[Si](C)(C)C
InChIInChI=1S/C41H58O10Si/c1-10-35-39(50-29-46-25-26-52(7,8)9,27-48-37(51-35)30-11-13-31(44-5)14-12-30)21-22-41(42)36(49-28-43-4)34-19-20-40(41,38(34,2)3)23-24-47-33-17-15-32(45-6)16-18-33/h10-18,21-24,34-37,42H,1,19-20,25-29H2,2-9H3/b22-21-,24-23-/t34-,35-,36-,37+,39+,40+,41-/m1/s1
InChIKeyIEOYRDSFYGTKIG-SHDLLYRFSA-N
MW738.99 g/mol
LogP7.68
Rot. Bonds18

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

(1S,2S,3R,4S)-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-1-[(Z)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 11136383) has the molecular formula C41H58O10Si and a molecular weight of 738.99 g/mol. Its IUPAC name is (1S,2S,3R,4S)-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-1-[(Z)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,3R,4S)-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-1-[(Z)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID11136383
Molecular FormulaC41H58O10Si
Molecular Weight738.99 g/mol
Exact Mass738.38
IUPAC Name(1S,2S,3R,4S)-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-1-[(Z)-2-(4-methoxyphenoxy)ethenyl]-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\Oc1ccc(OC)cc1)C2(C)C)OCOCC[Si](C)(C)C
InChIInChI=1S/C41H58O10Si/c1-10-35-39(50-29-46-25-26-52(7,8)9,27-48-37(51-35)30-11-13-31(44-5)14-12-30)21-22-41(42)36(49-28-43-4)34-19-20-40(41,38(34,2)3)23-24-47-33-17-15-32(45-6)16-18-33/h10-18,21-24,34-37,42H,1,19-20,25-29H2,2-9H3/b22-21-,24-23-/t34-,35-,36-,37+,39+,40+,41-/m1/s1
InChIKeyIEOYRDSFYGTKIG-SHDLLYRFSA-N
XLogP7.68
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.99
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-1-[(Z)-2-(4-methoxyphenoxy)ethenyl]-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)-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-1-[(Z)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2S,3R,4S)-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-1-[(Z)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (CID 11136383) is (1S,2S,3R,4S)-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-1-[(Z)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2S,3R,4S)-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-1-[(Z)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2S,3R,4S)-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-1-[(Z)-2-(4-methoxyphenoxy)ethenyl]-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\Oc1ccc(OC)cc1)C2(C)C)OCOCC[Si](C)(C)C.
What is the InChIKey of (1S,2S,3R,4S)-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-1-[(Z)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is IEOYRDSFYGTKIG-SHDLLYRFSA-N. The full InChI is InChI=1S/C41H58O10Si/c1-10-35-39(50-29-46-25-26-52(7,8)9,27-48-37(51-35)30-11-13-31(44-5)14-12-30)21-22-41(42)36(49-28-43-4)34-19-20-40(41,38(34,2)3)23-24-47-33-17-15-32(45-6)16-18-33/h10-18,21-24,34-37,42H,1,19-20,25-29H2,2-9H3/b22-21-,24-23-/t34-,35-,36-,37+,39+,40+,41-/m1/s1.
What are the key properties of (1S,2S,3R,4S)-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-1-[(Z)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
(1S,2S,3R,4S)-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-1-[(Z)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 738.99 g/mol, XLogP of 7.68, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-2-[(Z)-2-[(2S,4R,5S)-4-ethenyl-2-(4-methoxyphenyl)-5-(2-trimethylsilylethoxymethoxy)-1,3-dioxan-5-yl]ethenyl]-3-(methoxymethoxy)-1-[(Z)-2-(4-methoxyphenoxy)ethenyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 11136383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).