(2R,3R,4S,6S,9R,10S,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,10,12-pentamethyl-11-trimethylsilyloxy-9-tri(propan-2-yl)silyloxyhexadeca-13,15-dienal

C39H80O4Si3 — CID 71762601

IUPAC(2R,3R,4S,6S,9R,10S,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,10,12-pentamethyl-11-trimethylsilyloxy-9-tri(propan-2-yl)silyloxyhexadeca-13,15-dienal
SMILESC=C/C=C\[C@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@@H](CC[C@H](C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C39H80O4Si3/c1-21-22-23-32(9)38(42-44(16,17)18)35(12)36(41-46(28(2)3,29(4)5)30(6)7)25-24-31(8)26-33(10)37(34(11)27-40)43-45(19,20)39(13,14)15/h21-23,27-38H,1,24-26H2,2-20H3/b23-22-/t31-,32-,33-,34-,35-,36+,37+,38-/m0/s1
InChIKeyPOPAFRPIOGGETO-XZSCTPHBSA-N
MW697.32 g/mol
LogP12.45
Rot. Bonds22

About (2R,3R,4S,6S,9R,10S,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,10,12-pentamethyl-11-trimethylsilyloxy-9-tri(propan-2-yl)silyloxyhexadeca-13,15-dienal

(2R,3R,4S,6S,9R,10S,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,10,12-pentamethyl-11-trimethylsilyloxy-9-tri(propan-2-yl)silyloxyhexadeca-13,15-dienal (PubChem CID 71762601) has the molecular formula C39H80O4Si3 and a molecular weight of 697.32 g/mol. Its IUPAC name is (2R,3R,4S,6S,9R,10S,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,10,12-pentamethyl-11-trimethylsilyloxy-9-tri(propan-2-yl)silyloxyhexadeca-13,15-dienal.

Molecular Properties

Compound Name(2R,3R,4S,6S,9R,10S,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,10,12-pentamethyl-11-trimethylsilyloxy-9-tri(propan-2-yl)silyloxyhexadeca-13,15-dienal
PubChem CID71762601
Molecular FormulaC39H80O4Si3
Molecular Weight697.32 g/mol
Exact Mass696.54
IUPAC Name(2R,3R,4S,6S,9R,10S,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,10,12-pentamethyl-11-trimethylsilyloxy-9-tri(propan-2-yl)silyloxyhexadeca-13,15-dienal
SMILESC=C/C=C\[C@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@@H](CC[C@H](C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C39H80O4Si3/c1-21-22-23-32(9)38(42-44(16,17)18)35(12)36(41-46(28(2)3,29(4)5)30(6)7)25-24-31(8)26-33(10)37(34(11)27-40)43-45(19,20)39(13,14)15/h21-23,27-38H,1,24-26H2,2-20H3/b23-22-/t31-,32-,33-,34-,35-,36+,37+,38-/m0/s1
InChIKeyPOPAFRPIOGGETO-XZSCTPHBSA-N
XLogP12.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.32
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R,3R,4S,6S,9R,10S,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,10,12-pentamethyl-11-trimethylsilyloxy-9-tri(propan-2-yl)silyloxyhexadeca-13,15-dienal with MolForge

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Related Compounds

(2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3,9-bis[[(1,1-dimethylethyl) dimethylsilyl]oxy]-11-hydroxy-2,4,6,8,10,12-hexamethyl-5,13,15-hexadecatrienal
CID 86760454
(E,3R,4R,5R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-4,6-dimethyldec-8-enal
CID 10882441
methyl (1S,2E,4S,5S)-4-[tert-butyl(dimethyl)silyl]-2-[tert-butyl(dimethyl)silyl]oxy-5-formylcyclooct-2-ene-1-carboxylate
CID 11408066
methyl (1S,2E,4S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-formyl-4-trimethylsilylcyclooct-2-ene-1-carboxylate
CID 15535396
(3S,5S,6S,7R,8S,9S,10Z)-5,7,9-trimethyl-3,6,8-tris(triethylsilyloxy)trideca-10,12-dien-2-one
CID 25108383
(E,2S,3R,4R,5S,6S)-2,4,6,8-tetramethyl-3,5-bis(triethylsilyloxy)dec-8-enal
CID 25108384
(E,2S,3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-3-triethylsilyloxydec-8-enal
CID 72164491
(E,2S,3S,4R,5S,6S)-2,4,6,8-tetramethyl-3,5-bis(triethylsilyloxy)dec-8-enal
CID 102413098
(2R,3R,4S,5Z,8S,9R,10R,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-11-(methoxymethoxy)-2,4,6,8,10,12-hexamethyl-9-tri(propan-2-yl)silyloxyhexadeca-5,13,15-trienal
CID 134879522
(2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9,11,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-2,4,6,12-tetramethylpentadeca-7,13-dienal
CID 134939545
(3Z,5S,6S,7R,9S,11Z,13S,14R,15S)-14,16-bis[[tert-butyl(dimethyl)silyl]oxy]-5,7,9,11,13,15-hexamethyl-6-trimethylsilyloxyhexadeca-1,3,11-trien-8-one
CID 134950439
(8E,10E)-7-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxododeca-8,10-dienal
CID 134973762

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,6S,9R,10S,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,10,12-pentamethyl-11-trimethylsilyloxy-9-tri(propan-2-yl)silyloxyhexadeca-13,15-dienal?
The IUPAC name of (2R,3R,4S,6S,9R,10S,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,10,12-pentamethyl-11-trimethylsilyloxy-9-tri(propan-2-yl)silyloxyhexadeca-13,15-dienal (CID 71762601) is (2R,3R,4S,6S,9R,10S,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,10,12-pentamethyl-11-trimethylsilyloxy-9-tri(propan-2-yl)silyloxyhexadeca-13,15-dienal.
What is the SMILES notation for (2R,3R,4S,6S,9R,10S,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,10,12-pentamethyl-11-trimethylsilyloxy-9-tri(propan-2-yl)silyloxyhexadeca-13,15-dienal?
The canonical SMILES for (2R,3R,4S,6S,9R,10S,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,10,12-pentamethyl-11-trimethylsilyloxy-9-tri(propan-2-yl)silyloxyhexadeca-13,15-dienal is C=C/C=C\[C@H](C)[C@H](O[Si](C)(C)C)[C@@H](C)[C@@H](CC[C@H](C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (2R,3R,4S,6S,9R,10S,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,10,12-pentamethyl-11-trimethylsilyloxy-9-tri(propan-2-yl)silyloxyhexadeca-13,15-dienal?
The InChIKey is POPAFRPIOGGETO-XZSCTPHBSA-N. The full InChI is InChI=1S/C39H80O4Si3/c1-21-22-23-32(9)38(42-44(16,17)18)35(12)36(41-46(28(2)3,29(4)5)30(6)7)25-24-31(8)26-33(10)37(34(11)27-40)43-45(19,20)39(13,14)15/h21-23,27-38H,1,24-26H2,2-20H3/b23-22-/t31-,32-,33-,34-,35-,36+,37+,38-/m0/s1.
What are the key properties of (2R,3R,4S,6S,9R,10S,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,10,12-pentamethyl-11-trimethylsilyloxy-9-tri(propan-2-yl)silyloxyhexadeca-13,15-dienal?
(2R,3R,4S,6S,9R,10S,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,10,12-pentamethyl-11-trimethylsilyloxy-9-tri(propan-2-yl)silyloxyhexadeca-13,15-dienal has a molecular weight of 697.32 g/mol, XLogP of 12.45, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,6S,9R,10S,11S,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,10,12-pentamethyl-11-trimethylsilyloxy-9-tri(propan-2-yl)silyloxyhexadeca-13,15-dienal is sourced from PubChem (CID 71762601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).