[(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate

C49H82O8Si — CID 11411830

IUPAC[(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1/C=C(C)/C=C/C[C@@H](C)/C=C(\C=C\[C@@H]1OC(OC(C)C)C=C[C@@H]1C)CC
InChIInChI=1S/C49H82O8Si/c1-18-28-51-47(50)52-29-27-37(7)30-39(9)45(57-58(16,17)48(11,12)13)40(10)46-42(33-53-49(14,15)56-46)32-36(6)22-20-21-35(5)31-41(19-2)24-25-43-38(8)23-26-44(55-43)54-34(3)4/h18,20,22-27,31-32,34-35,38-40,42-46H,1,19,21,28-30,33H2,2-17H3/b22-20+,25-24+,36-32+,37-27+,41-31-/t35-,38+,39+,40+,42+,43+,44?,45-,46-/m1/s1
InChIKeyXRMBOXCUPQEFJZ-YNPQLJTMSA-N
MW827.27 g/mol
LogP12.86
Rot. Bonds21

About [(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate

[(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate (PubChem CID 11411830) has the molecular formula C49H82O8Si and a molecular weight of 827.27 g/mol. Its IUPAC name is [(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate
PubChem CID11411830
Molecular FormulaC49H82O8Si
Molecular Weight827.27 g/mol
Exact Mass826.58
IUPAC Name[(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)OC/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1/C=C(C)/C=C/C[C@@H](C)/C=C(\C=C\[C@@H]1OC(OC(C)C)C=C[C@@H]1C)CC
InChIInChI=1S/C49H82O8Si/c1-18-28-51-47(50)52-29-27-37(7)30-39(9)45(57-58(16,17)48(11,12)13)40(10)46-42(33-53-49(14,15)56-46)32-36(6)22-20-21-35(5)31-41(19-2)24-25-43-38(8)23-26-44(55-43)54-34(3)4/h18,20,22-27,31-32,34-35,38-40,42-46H,1,19,21,28-30,33H2,2-17H3/b22-20+,25-24+,36-32+,37-27+,41-31-/t35-,38+,39+,40+,42+,43+,44?,45-,46-/m1/s1
InChIKeyXRMBOXCUPQEFJZ-YNPQLJTMSA-N
XLogP12.86
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.27
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate?
The IUPAC name of [(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate (CID 11411830) is [(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate.
What is the SMILES notation for [(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate?
The canonical SMILES for [(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate is C=CCOC(=O)OC/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1OC(C)(C)OC[C@@H]1/C=C(C)/C=C/C[C@@H](C)/C=C(\C=C\[C@@H]1OC(OC(C)C)C=C[C@@H]1C)CC.
What is the InChIKey of [(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate?
The InChIKey is XRMBOXCUPQEFJZ-YNPQLJTMSA-N. The full InChI is InChI=1S/C49H82O8Si/c1-18-28-51-47(50)52-29-27-37(7)30-39(9)45(57-58(16,17)48(11,12)13)40(10)46-42(33-53-49(14,15)56-46)32-36(6)22-20-21-35(5)31-41(19-2)24-25-43-38(8)23-26-44(55-43)54-34(3)4/h18,20,22-27,31-32,34-35,38-40,42-46H,1,19,21,28-30,33H2,2-17H3/b22-20+,25-24+,36-32+,37-27+,41-31-/t35-,38+,39+,40+,42+,43+,44?,45-,46-/m1/s1.
What are the key properties of [(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate?
[(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate has a molecular weight of 827.27 g/mol, XLogP of 12.86, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5S,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5S)-5-[(1E,3E,6R,7Z,9E)-8-ethyl-2,6-dimethyl-10-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]deca-1,3,7,9-tetraenyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3,5-dimethyloct-2-enyl] prop-2-enyl carbonate is sourced from PubChem (CID 11411830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).