triethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane

C47H78O8Si — CID 174137332

IUPACtriethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane
SMILESC=CC[C@@H]1O[C@H]2[C@H]3O[C@]4(CC[C@H]5CC(=C)C(CC[C@H]6C[C@@H](C)C(=C)C(C[C@@H]7O[C@H](C[C@H](C)CO[Si](CC)(CC)CC)[C@H](C)[C@H]7CC)O6)O5)C[C@H]3O[C@H]2C(O4)[C@H]1C
InChIInChI=1S/C47H78O8Si/c1-12-17-38-33(11)43-45-46(52-38)44-42(53-45)26-47(54-43,55-44)21-20-35-24-30(8)37(49-35)19-18-34-23-29(7)31(9)40(50-34)25-41-36(13-2)32(10)39(51-41)22-28(6)27-48-56(14-3,15-4)16-5/h12,28-29,32-46H,1,8-9,13-27H2,2-7,10-11H3/t28-,29+,32+,33-,34-,35-,36+,37?,38-,39+,40?,41-,42+,43?,44-,45-,46-,47+/m0/s1
InChIKeyWJKIQSBDNKUCDP-PBCMCTJXSA-N
MW799.22 g/mol
LogP10.11
Rot. Bonds19

About triethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane

triethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane (PubChem CID 174137332) has the molecular formula C47H78O8Si and a molecular weight of 799.22 g/mol. Its IUPAC name is triethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane.

Molecular Properties

Compound Nametriethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane
PubChem CID174137332
Molecular FormulaC47H78O8Si
Molecular Weight799.22 g/mol
Exact Mass798.55
IUPAC Nametriethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane
SMILESC=CC[C@@H]1O[C@H]2[C@H]3O[C@]4(CC[C@H]5CC(=C)C(CC[C@H]6C[C@@H](C)C(=C)C(C[C@@H]7O[C@H](C[C@H](C)CO[Si](CC)(CC)CC)[C@H](C)[C@H]7CC)O6)O5)C[C@H]3O[C@H]2C(O4)[C@H]1C
InChIInChI=1S/C47H78O8Si/c1-12-17-38-33(11)43-45-46(52-38)44-42(53-45)26-47(54-43,55-44)21-20-35-24-30(8)37(49-35)19-18-34-23-29(7)31(9)40(50-34)25-41-36(13-2)32(10)39(51-41)22-28(6)27-48-56(14-3,15-4)16-5/h12,28-29,32-46H,1,8-9,13-27H2,2-7,10-11H3/t28-,29+,32+,33-,34-,35-,36+,37?,38-,39+,40?,41-,42+,43?,44-,45-,46-,47+/m0/s1
InChIKeyWJKIQSBDNKUCDP-PBCMCTJXSA-N
XLogP10.11
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.22
LogP ≤ 510.11
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'}

Analyze triethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of triethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane?
The IUPAC name of triethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane (CID 174137332) is triethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane.
What is the SMILES notation for triethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane?
The canonical SMILES for triethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane is C=CC[C@@H]1O[C@H]2[C@H]3O[C@]4(CC[C@H]5CC(=C)C(CC[C@H]6C[C@@H](C)C(=C)C(C[C@@H]7O[C@H](C[C@H](C)CO[Si](CC)(CC)CC)[C@H](C)[C@H]7CC)O6)O5)C[C@H]3O[C@H]2C(O4)[C@H]1C.
What is the InChIKey of triethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane?
The InChIKey is WJKIQSBDNKUCDP-PBCMCTJXSA-N. The full InChI is InChI=1S/C47H78O8Si/c1-12-17-38-33(11)43-45-46(52-38)44-42(53-45)26-47(54-43,55-44)21-20-35-24-30(8)37(49-35)19-18-34-23-29(7)31(9)40(50-34)25-41-36(13-2)32(10)39(51-41)22-28(6)27-48-56(14-3,15-4)16-5/h12,28-29,32-46H,1,8-9,13-27H2,2-7,10-11H3/t28-,29+,32+,33-,34-,35-,36+,37?,38-,39+,40?,41-,42+,43?,44-,45-,46-,47+/m0/s1.
What are the key properties of triethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane?
triethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane has a molecular weight of 799.22 g/mol, XLogP of 10.11, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-[2-[(1R,3S,4R,6S,7S,9S,11R)-7-methyl-6-prop-2-enyl-2,5,10,13-tetraoxatetracyclo[6.4.1.03,11.04,9]tridecan-1-yl]ethyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]-2-methylpropoxy]silane is sourced from PubChem (CID 174137332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).