(E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal

C38H74O5Si2 — CID 10974388

IUPAC(E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal
SMILESCCCCC[C@H](C/C=C(\C)[C@H]1OC(C)(C)O[C@@H]([C@H](C)/C=C(\C)[C@H](CC=O)O[Si](CC)(CC)CC)C1(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H74O5Si2/c1-17-21-22-23-32(42-44(15,16)36(8,9)10)25-24-29(5)34-37(11,12)35(41-38(13,14)40-34)31(7)28-30(6)33(26-27-39)43-45(18-2,19-3)20-4/h24,27-28,31-35H,17-23,25-26H2,1-16H3/b29-24+,30-28+/t31-,32-,33+,34-,35+/m1/s1
InChIKeyHYHJBJCSJIJKTM-SOAGQORYSA-N
MW667.18 g/mol
LogP11.40
Rot. Bonds19

About (E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal

(E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal (PubChem CID 10974388) has the molecular formula C38H74O5Si2 and a molecular weight of 667.18 g/mol. Its IUPAC name is (E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal.

Molecular Properties

Compound Name(E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal
PubChem CID10974388
Molecular FormulaC38H74O5Si2
Molecular Weight667.18 g/mol
Exact Mass666.51
IUPAC Name(E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal
SMILESCCCCC[C@H](C/C=C(\C)[C@H]1OC(C)(C)O[C@@H]([C@H](C)/C=C(\C)[C@H](CC=O)O[Si](CC)(CC)CC)C1(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H74O5Si2/c1-17-21-22-23-32(42-44(15,16)36(8,9)10)25-24-29(5)34-37(11,12)35(41-38(13,14)40-34)31(7)28-30(6)33(26-27-39)43-45(18-2,19-3)20-4/h24,27-28,31-35H,17-23,25-26H2,1-16H3/b29-24+,30-28+/t31-,32-,33+,34-,35+/m1/s1
InChIKeyHYHJBJCSJIJKTM-SOAGQORYSA-N
XLogP11.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.18
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal with MolForge

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Related Compounds

2-[(4S,5S,6R)-6-[(1E,5E)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhepta-1,5-dienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 134922655
(E)-6-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal
CID 13934644
6-[4-[Tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-3-(methoxymethoxy)-2,4-dimethylhex-4-enal
CID 54285345
(E,4R)-4-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-2-methylpent-2-enal
CID 10874873
(2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanal
CID 11091894
2-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]acetaldehyde
CID 11204950
(Z,2R,3S,4S,7S)-8-[(2S,3S,4S,5R,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5-dimethyloxan-2-yl]-3,7-bis(methoxymethoxy)-2,4-dimethyloct-5-enal
CID 24860181
[(3R,5R,6S,7R,9R,10S,11R)-3,5,7,9,11-pentamethyl-10,12-bis(triethylsilyloxy)dodec-1-en-6-yl] 2-[(2R)-2-[(2E,7R)-7-[tert-butyl(dimethyl)silyl]oxynona-2,8-dien-2-yl]-6-methoxy-3-methyl-2,5-dihydropyran-6-yl]acetate
CID 177504873
(1R,6R,8R,11R,15Z,17R)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-6,8,16,18-tetramethyl-5-[(2R)-5-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
CID 177543943
(6S,8R,11R,15Z)-11-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-6,8,16,18-tetramethyl-5-[(2S,4R)-4-(2,2,5-trimethyl-1,3-dioxan-4-yl)pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
CID 177550031

Frequently Asked Questions

What is the IUPAC name of (E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal?
The IUPAC name of (E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal (CID 10974388) is (E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal.
What is the SMILES notation for (E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal?
The canonical SMILES for (E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal is CCCCC[C@H](C/C=C(\C)[C@H]1OC(C)(C)O[C@@H]([C@H](C)/C=C(\C)[C@H](CC=O)O[Si](CC)(CC)CC)C1(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal?
The InChIKey is HYHJBJCSJIJKTM-SOAGQORYSA-N. The full InChI is InChI=1S/C38H74O5Si2/c1-17-21-22-23-32(42-44(15,16)36(8,9)10)25-24-29(5)34-37(11,12)35(41-38(13,14)40-34)31(7)28-30(6)33(26-27-39)43-45(18-2,19-3)20-4/h24,27-28,31-35H,17-23,25-26H2,1-16H3/b29-24+,30-28+/t31-,32-,33+,34-,35+/m1/s1.
What are the key properties of (E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal?
(E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal has a molecular weight of 667.18 g/mol, XLogP of 11.40, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,6R)-6-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-4-methyl-3-triethylsilyloxyhept-4-enal is sourced from PubChem (CID 10974388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).