(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

C42H56O6S2Si — CID 10941669

IUPAC(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
SMILESCCSC1(SCC)C[C@H]2O[C@H]3[C@@H](OCc4ccccc4)C[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1C=O
InChIInChI=1S/C42H56O6S2Si/c1-6-49-42(50-7-2)28-38-35(47-39(42)29-43)27-37-40(48-38)36(44-30-31-18-11-8-12-19-31)26-32(46-37)20-17-25-45-51(41(3,4)5,33-21-13-9-14-22-33)34-23-15-10-16-24-34/h8-16,18-19,21-24,29,32,35-40H,6-7,17,20,25-28,30H2,1-5H3/t32-,35+,36+,37-,38-,39-,40+/m1/s1
InChIKeyGXKRNFPXMNBVDC-VQQCNEMHSA-N
MW749.12 g/mol
LogP7.80
Rot. Bonds15

About (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

(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 (PubChem CID 10941669) has the molecular formula C42H56O6S2Si and a molecular weight of 749.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10941669
Molecular FormulaC42H56O6S2Si
Molecular Weight749.12 g/mol
Exact Mass748.33
IUPAC Name(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
SMILESCCSC1(SCC)C[C@H]2O[C@H]3[C@@H](OCc4ccccc4)C[C@@H](CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)O[C@@H]3C[C@@H]2O[C@@H]1C=O
InChIInChI=1S/C42H56O6S2Si/c1-6-49-42(50-7-2)28-38-35(47-39(42)29-43)27-37-40(48-38)36(44-30-31-18-11-8-12-19-31)26-32(46-37)20-17-25-45-51(41(3,4)5,33-21-13-9-14-22-33)34-23-15-10-16-24-34/h8-16,18-19,21-24,29,32,35-40H,6-7,17,20,25-28,30H2,1-5H3/t32-,35+,36+,37-,38-,39-,40+/m1/s1
InChIKeyGXKRNFPXMNBVDC-VQQCNEMHSA-N
XLogP7.80
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.12
LogP ≤ 57.80
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'}

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Related Compounds

O-[3-[(1R,3R,4S,6R,8R,10S,12R)-4-[tert-butyl(dimethyl)silyl]oxy-13,13-bis(ethylsulfanyl)-12-formyl-3-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]propyl] 2,4,6-tri(propan-2-yl)benzenecarbothioate
CID 11029141
(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
S-[(2R,3R,4R,5S,6R)-6-(2-oxoethyl)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] ethanethioate
CID 11214771
(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
2-[(1S,3R,5S,7S,8R,10S,13R,15R,16R,17S,18S,20R)-18-[(2-methyl-1,3-dithian-2-yl)methyl]-16,17-bis(phenylmethoxy)-5-triethylsilyl-2,6,9,14,19-pentaoxapentacyclo[11.8.0.03,10.05,7.015,20]henicos-11-en-8-yl]acetaldehyde
CID 11308839
(2R,4aR,8aS)-2-[[(2S,3R,5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
CID 11456263
1-[2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-one
CID 16681391
(1S,3R,8R,10S,12R,14S,15S,17R,19R)-7,7-bis(ethylsulfanyl)-10-methyl-15-phenylmethoxy-17-(3-phenylmethoxypropyl)-2,9,13,18-tetraoxatetracyclo[10.8.0.03,10.014,19]icosane-8-carbaldehyde
CID 25192806
(2R,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-6-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carbaldehyde
CID 25197880
(2S,4aS,6R,7S,8aR)-2-[[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
CID 71536026
(2S,3S,4S,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal
CID 71658825
(2S,3R,4R,5R)-5-(1,3-dithian-2-yl)-2,3,4,5-tetrakis(phenylmethoxy)pentanal
CID 71659183

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCSC1(SCC)C[C@H]2O[C@H]3[C@@H](OCc4ccccc4)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 (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?
The InChIKey is GXKRNFPXMNBVDC-VQQCNEMHSA-N. The full InChI is InChI=1S/C42H56O6S2Si/c1-6-49-42(50-7-2)28-38-35(47-39(42)29-43)27-37-40(48-38)36(44-30-31-18-11-8-12-19-31)26-32(46-37)20-17-25-45-51(41(3,4)5,33-21-13-9-14-22-33)34-23-15-10-16-24-34/h8-16,18-19,21-24,29,32,35-40H,6-7,17,20,25-28,30H2,1-5H3/t32-,35+,36+,37-,38-,39-,40+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 749.12 g/mol, XLogP of 7.80, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10941669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).