(2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal

C33H66O4Si2 — CID 11387676

IUPAC(2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal
SMILESC=C/C=C\[C@H](C)[C@H](O)[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
InChIInChI=1S/C33H66O4Si2/c1-17-18-19-25(3)30(35)28(6)29(36-38(13,14)32(7,8)9)21-20-24(2)22-26(4)31(27(5)23-34)37-39(15,16)33(10,11)12/h17-19,23-31,35H,1,20-22H2,2-16H3/b19-18-/t24-,25-,26-,27-,28-,29+,30-,31+/m0/s1
InChIKeyIXWXFHPRQCSJMM-ANEIGNIMSA-N
MW583.06 g/mol
LogP9.42
Rot. Bonds17

About (2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal

(2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal (PubChem CID 11387676) has the molecular formula C33H66O4Si2 and a molecular weight of 583.06 g/mol. Its IUPAC name is (2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal.

Molecular Properties

Compound Name(2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal
PubChem CID11387676
Molecular FormulaC33H66O4Si2
Molecular Weight583.06 g/mol
Exact Mass582.45
IUPAC Name(2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal
SMILESC=C/C=C\[C@H](C)[C@H](O)[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
InChIInChI=1S/C33H66O4Si2/c1-17-18-19-25(3)30(35)28(6)29(36-38(13,14)32(7,8)9)21-20-24(2)22-26(4)31(27(5)23-34)37-39(15,16)33(10,11)12/h17-19,23-31,35H,1,20-22H2,2-16H3/b19-18-/t24-,25-,26-,27-,28-,29+,30-,31+/m0/s1
InChIKeyIXWXFHPRQCSJMM-ANEIGNIMSA-N
XLogP9.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.06
LogP ≤ 59.42
H-Bond Donors ≤ 51
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,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal with MolForge

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Related Compounds

(6S,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxopentyl]-5-hydroxy-N,2,4,6-tetramethyldeca-7,9-dienamide
CID 58762158
methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate
CID 87737248
(2Z,4E,6R,7S,9S,10Z,12S,13R,14S,15Z,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,20,22-pentamethylhexacosa-2,4,10,15,23,25-hexaenoic acid
CID 16733143
(6S,7Z)-3-[tert-butyl(dimethyl)silyl]oxy-N-[(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethylpentyl]-5-hydroxy-N,2,4,6-tetramethyldeca-7,9-dienamide
CID 58762113
methyl (4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-[[(3R,4S,5R,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5,7-trimethyl-2-oxoundeca-8,10-dienyl]amino]-4,6-dimethylhept-2-enoate
CID 173195031
(2S,3R,4R,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-5-triethylsilyloxydeca-7,9-dien-1-ol
CID 57352136
(3E,6S,8R)-9-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethylnona-1,3-dien-5-ol
CID 134979331
(2S,3S,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethyl-3-trimethylsilyloxyoctanal
CID 11811175
(2S,3R,4S,5S,6S,7Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6-trimethyldeca-7,9-dien-1-ol
CID 11474668
(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-ol
CID 72722963
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-7-trimethylsilylhept-6-ynal
CID 11067797
[(1S,2S,3R,4S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S)-hexa-3,5-dien-2-yl]-2,4,6,8,10-pentamethyl-11-triethylsilyloxyundec-6-enoxy]-triethylsilane
CID 57352140

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal?
The IUPAC name of (2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal (CID 11387676) is (2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal.
What is the SMILES notation for (2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal?
The canonical SMILES for (2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal is C=C/C=C\[C@H](C)[C@H](O)[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.
What is the InChIKey of (2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal?
The InChIKey is IXWXFHPRQCSJMM-ANEIGNIMSA-N. The full InChI is InChI=1S/C33H66O4Si2/c1-17-18-19-25(3)30(35)28(6)29(36-38(13,14)32(7,8)9)21-20-24(2)22-26(4)31(27(5)23-34)37-39(15,16)33(10,11)12/h17-19,23-31,35H,1,20-22H2,2-16H3/b19-18-/t24-,25-,26-,27-,28-,29+,30-,31+/m0/s1.
What are the key properties of (2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal?
(2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal has a molecular weight of 583.06 g/mol, XLogP of 9.42, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,6S,9R,10R,11S,12S,13Z)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-hydroxy-2,4,6,10,12-pentamethylhexadeca-13,15-dienal is sourced from PubChem (CID 11387676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).