(E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal

C34H70O5SSi2 — CID 52912928

IUPAC(E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal
SMILESCO[C@@H](CC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CC=O)OCSC)/C(C)=C/C[C@@H](C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H70O5SSi2/c1-26(22-24-38-41(13,14)33(5,6)7)17-18-27(2)30(36-11)20-19-28(3)32(39-42(15,16)34(8,9)10)29(4)31(21-23-35)37-25-40-12/h18,23,26,28-32H,17,19-22,24-25H2,1-16H3/b27-18+/t26-,28-,29-,30+,31-,32-/m1/s1
InChIKeyCDCBFHQTNAGPKR-ASACMPAXSA-N
MW647.17 g/mol
LogP10.12
Rot. Bonds21

About (E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal

(E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal (PubChem CID 52912928) has the molecular formula C34H70O5SSi2 and a molecular weight of 647.17 g/mol. Its IUPAC name is (E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal.

Molecular Properties

Compound Name(E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal
PubChem CID52912928
Molecular FormulaC34H70O5SSi2
Molecular Weight647.17 g/mol
Exact Mass646.45
IUPAC Name(E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal
SMILESCO[C@@H](CC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CC=O)OCSC)/C(C)=C/C[C@@H](C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H70O5SSi2/c1-26(22-24-38-41(13,14)33(5,6)7)17-18-27(2)30(36-11)20-19-28(3)32(39-42(15,16)34(8,9)10)29(4)31(21-23-35)37-25-40-12/h18,23,26,28-32H,17,19-22,24-25H2,1-16H3/b27-18+/t26-,28-,29-,30+,31-,32-/m1/s1
InChIKeyCDCBFHQTNAGPKR-ASACMPAXSA-N
XLogP10.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.17
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal with MolForge

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Related Compounds

(3R,4R,5R,6R,9S,10E,13R,15R,16E)-5-[tert-butyl(dimethyl)silyl]oxy-9,15-dimethoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)-19-triethylsilyloxynonadeca-10,16-dienal
CID 10580791
(E,2R,5S,7S)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,8-dimethyldec-8-enal
CID 10766847
methyl (E,5R,6S,7R,8S,9S)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-6,8,11-trimethyl-3-oxotridec-10-enoate
CID 16750763
(E,2S,3R,5R,6R,7R,8S)-2-ethyl-7-methoxy-6,8-dimethyl-3,5-bis(triethylsilyloxy)dodec-10-enal
CID 42604735
(E,3S,5R,9S,10R,11S,12S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-3,10,12-trimethyl-9-triethylsilyloxy-13-tri(propan-2-yl)silyloxytridec-6-enal
CID 56933720
tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxyundec-8-enoate
CID 57342227
(E,2S,5S,7S)-5,10-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,8-dimethyldec-8-enal
CID 135574522

Frequently Asked Questions

What is the IUPAC name of (E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal?
The IUPAC name of (E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal (CID 52912928) is (E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal.
What is the SMILES notation for (E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal?
The canonical SMILES for (E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal is CO[C@@H](CC[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](CC=O)OCSC)/C(C)=C/C[C@@H](C)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal?
The InChIKey is CDCBFHQTNAGPKR-ASACMPAXSA-N. The full InChI is InChI=1S/C34H70O5SSi2/c1-26(22-24-38-41(13,14)33(5,6)7)17-18-27(2)30(36-11)20-19-28(3)32(39-42(15,16)34(8,9)10)29(4)31(21-23-35)37-25-40-12/h18,23,26,28-32H,17,19-22,24-25H2,1-16H3/b27-18+/t26-,28-,29-,30+,31-,32-/m1/s1.
What are the key properties of (E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal?
(E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal has a molecular weight of 647.17 g/mol, XLogP of 10.12, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4R,5R,6R,9S,13R)-5,15-bis[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-4,6,10,13-tetramethyl-3-(methylsulfanylmethoxy)pentadec-10-enal is sourced from PubChem (CID 52912928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).