prop-2-enyl (1R,2R,4aS,5S,8aR)-2-[(5E,7E,9E)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]undeca-5,7,9-trienyl]-5-(methoxymethoxy)-1-methyl-4-trimethylsilyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C48H70O5Si2 — CID 11018192

IUPACprop-2-enyl (1R,2R,4aS,5S,8aR)-2-[(5E,7E,9E)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]undeca-5,7,9-trienyl]-5-(methoxymethoxy)-1-methyl-4-trimethylsilyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=CCOC(=O)[C@@]1(C)[C@@H]2CCC[C@H](OCOC)[C@H]2C([Si](C)(C)C)=C[C@H]1CCCC/C=C/C=C/C(=C\C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C48H70O5Si2/c1-11-34-51-46(49)48(6)39(35-44(54(8,9)10)45-42(48)32-25-33-43(45)52-37-50-7)27-20-16-14-13-15-19-26-38(12-2)36-53-55(47(3,4)5,40-28-21-17-22-29-40)41-30-23-18-24-31-41/h11-13,15,17-19,21-24,26,28-31,35,39,42-43,45H,1,14,16,20,25,27,32-34,36-37H2,2-10H3/b15-13+,26-19+,38-12+/t39-,42-,43+,45+,48-/m1/s1
InChIKeyCQNQWPSKZMGYSN-OQHLPUHISA-N
MW783.26 g/mol
LogP10.76
Rot. Bonds19

About prop-2-enyl (1R,2R,4aS,5S,8aR)-2-[(5E,7E,9E)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]undeca-5,7,9-trienyl]-5-(methoxymethoxy)-1-methyl-4-trimethylsilyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

prop-2-enyl (1R,2R,4aS,5S,8aR)-2-[(5E,7E,9E)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]undeca-5,7,9-trienyl]-5-(methoxymethoxy)-1-methyl-4-trimethylsilyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 11018192) has the molecular formula C48H70O5Si2 and a molecular weight of 783.26 g/mol. Its IUPAC name is prop-2-enyl (1R,2R,4aS,5S,8aR)-2-[(5E,7E,9E)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]undeca-5,7,9-trienyl]-5-(methoxymethoxy)-1-methyl-4-trimethylsilyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1R,2R,4aS,5S,8aR)-2-[(5E,7E,9E)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]undeca-5,7,9-trienyl]-5-(methoxymethoxy)-1-methyl-4-trimethylsilyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID11018192
Molecular FormulaC48H70O5Si2
Molecular Weight783.26 g/mol
Exact Mass782.48
IUPAC Nameprop-2-enyl (1R,2R,4aS,5S,8aR)-2-[(5E,7E,9E)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]undeca-5,7,9-trienyl]-5-(methoxymethoxy)-1-methyl-4-trimethylsilyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=CCOC(=O)[C@@]1(C)[C@@H]2CCC[C@H](OCOC)[C@H]2C([Si](C)(C)C)=C[C@H]1CCCC/C=C/C=C/C(=C\C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C48H70O5Si2/c1-11-34-51-46(49)48(6)39(35-44(54(8,9)10)45-42(48)32-25-33-43(45)52-37-50-7)27-20-16-14-13-15-19-26-38(12-2)36-53-55(47(3,4)5,40-28-21-17-22-29-40)41-30-23-18-24-31-41/h11-13,15,17-19,21-24,26,28-31,35,39,42-43,45H,1,14,16,20,25,27,32-34,36-37H2,2-10H3/b15-13+,26-19+,38-12+/t39-,42-,43+,45+,48-/m1/s1
InChIKeyCQNQWPSKZMGYSN-OQHLPUHISA-N
XLogP10.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.26
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1R,2R,4aS,5S,8aR)-2-[(5E,7E,9E)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]undeca-5,7,9-trienyl]-5-(methoxymethoxy)-1-methyl-4-trimethylsilyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of prop-2-enyl (1R,2R,4aS,5S,8aR)-2-[(5E,7E,9E)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]undeca-5,7,9-trienyl]-5-(methoxymethoxy)-1-methyl-4-trimethylsilyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 11018192) is prop-2-enyl (1R,2R,4aS,5S,8aR)-2-[(5E,7E,9E)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]undeca-5,7,9-trienyl]-5-(methoxymethoxy)-1-methyl-4-trimethylsilyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for prop-2-enyl (1R,2R,4aS,5S,8aR)-2-[(5E,7E,9E)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]undeca-5,7,9-trienyl]-5-(methoxymethoxy)-1-methyl-4-trimethylsilyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for prop-2-enyl (1R,2R,4aS,5S,8aR)-2-[(5E,7E,9E)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]undeca-5,7,9-trienyl]-5-(methoxymethoxy)-1-methyl-4-trimethylsilyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=CCOC(=O)[C@@]1(C)[C@@H]2CCC[C@H](OCOC)[C@H]2C([Si](C)(C)C)=C[C@H]1CCCC/C=C/C=C/C(=C\C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of prop-2-enyl (1R,2R,4aS,5S,8aR)-2-[(5E,7E,9E)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]undeca-5,7,9-trienyl]-5-(methoxymethoxy)-1-methyl-4-trimethylsilyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is CQNQWPSKZMGYSN-OQHLPUHISA-N. The full InChI is InChI=1S/C48H70O5Si2/c1-11-34-51-46(49)48(6)39(35-44(54(8,9)10)45-42(48)32-25-33-43(45)52-37-50-7)27-20-16-14-13-15-19-26-38(12-2)36-53-55(47(3,4)5,40-28-21-17-22-29-40)41-30-23-18-24-31-41/h11-13,15,17-19,21-24,26,28-31,35,39,42-43,45H,1,14,16,20,25,27,32-34,36-37H2,2-10H3/b15-13+,26-19+,38-12+/t39-,42-,43+,45+,48-/m1/s1.
What are the key properties of prop-2-enyl (1R,2R,4aS,5S,8aR)-2-[(5E,7E,9E)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]undeca-5,7,9-trienyl]-5-(methoxymethoxy)-1-methyl-4-trimethylsilyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
prop-2-enyl (1R,2R,4aS,5S,8aR)-2-[(5E,7E,9E)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]undeca-5,7,9-trienyl]-5-(methoxymethoxy)-1-methyl-4-trimethylsilyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 783.26 g/mol, XLogP of 10.76, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1R,2R,4aS,5S,8aR)-2-[(5E,7E,9E)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]undeca-5,7,9-trienyl]-5-(methoxymethoxy)-1-methyl-4-trimethylsilyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 11018192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).