(1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde

C42H66O6S2Si2 — CID 11136514

IUPAC(1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde
SMILESCCSC1(SCC)C[C@H]2O[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1C=O
InChIInChI=1S/C42H66O6S2Si2/c1-12-49-42(50-13-2)29-35-34(46-38(42)30-43)28-36-41(9,47-35)37(48-51(10,11)39(3,4)5)27-31(45-36)21-20-26-44-52(40(6,7)8,32-22-16-14-17-23-32)33-24-18-15-19-25-33/h14-19,22-25,30-31,34-38H,12-13,20-21,26-29H2,1-11H3/t31-,34+,35-,36-,37+,38-,41-/m1/s1
InChIKeyUKDQYMWNZSPARC-HEAWBZPTSA-N
MW787.29 g/mol
LogP9.00
Rot. Bonds14

About (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde

(1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde (PubChem CID 11136514) has the molecular formula C42H66O6S2Si2 and a molecular weight of 787.29 g/mol. Its IUPAC name is (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde.

Molecular Properties

Compound Name(1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde
PubChem CID11136514
Molecular FormulaC42H66O6S2Si2
Molecular Weight787.29 g/mol
Exact Mass786.38
IUPAC Name(1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde
SMILESCCSC1(SCC)C[C@H]2O[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1C=O
InChIInChI=1S/C42H66O6S2Si2/c1-12-49-42(50-13-2)29-35-34(46-38(42)30-43)28-36-41(9,47-35)37(48-51(10,11)39(3,4)5)27-31(45-36)21-20-26-44-52(40(6,7)8,32-22-16-14-17-23-32)33-24-18-15-19-25-33/h14-19,22-25,30-31,34-38H,12-13,20-21,26-29H2,1-11H3/t31-,34+,35-,36-,37+,38-,41-/m1/s1
InChIKeyUKDQYMWNZSPARC-HEAWBZPTSA-N
XLogP9.00
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.29
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

Analyze (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde with MolForge

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Related Compounds

(1S,3R,6R,8S,10R,12R,14S)-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-14-phenylmethoxy-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde
CID 10941669
tert-butyl-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-13,13-bis(ethylsulfanyl)-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propoxy]-diphenylsilane
CID 10975024
(1S,3R,8R,10S,12R,14R,15S,17R,19R)-15-[tert-butyl(dimethyl)silyl]oxy-17-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-7,7-bis(ethylsulfanyl)-10-methyl-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde
CID 10996541
(1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde
CID 11251352

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde?
The IUPAC name of (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde (CID 11136514) is (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde.
What is the SMILES notation for (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde?
The canonical SMILES for (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde is CCSC1(SCC)C[C@H]2O[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1C=O.
What is the InChIKey of (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde?
The InChIKey is UKDQYMWNZSPARC-HEAWBZPTSA-N. The full InChI is InChI=1S/C42H66O6S2Si2/c1-12-49-42(50-13-2)29-35-34(46-38(42)30-43)28-36-41(9,47-35)37(48-51(10,11)39(3,4)5)27-31(45-36)21-20-26-44-52(40(6,7)8,32-22-16-14-17-23-32)33-24-18-15-19-25-33/h14-19,22-25,30-31,34-38H,12-13,20-21,26-29H2,1-11H3/t31-,34+,35-,36-,37+,38-,41-/m1/s1.
What are the key properties of (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde?
(1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde has a molecular weight of 787.29 g/mol, XLogP of 9.00, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,8S,10R,12R,14S)-14-[tert-butyl(dimethyl)silyl]oxy-12-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-5,5-bis(ethylsulfanyl)-1-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecane-6-carbaldehyde is sourced from PubChem (CID 11136514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).