(Z,2S,3R,6S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-2,6,8,10-tetramethyldodec-11-enal

C28H57IO3Si2 — CID 66572022

IUPAC(Z,2S,3R,6S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-2,6,8,10-tetramethyldodec-11-enal
SMILESCC(C=O)[C@@H](CC[C@H](C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H57IO3Si2/c1-21(15-16-25(24(4)20-30)31-33(11,12)27(5,6)7)19-23(3)26(22(2)17-18-29)32-34(13,14)28(8,9)10/h17-18,20-26H,15-16,19H2,1-14H3/b18-17-/t21-,22-,23-,24?,25+,26-/m0/s1
InChIKeyCPKPZLHWNLUMOE-VSHLYGEXSA-N
MW624.84 g/mol
LogP9.63
Rot. Bonds14

About (Z,2S,3R,6S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-2,6,8,10-tetramethyldodec-11-enal

(Z,2S,3R,6S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-2,6,8,10-tetramethyldodec-11-enal (PubChem CID 66572022) has the molecular formula C28H57IO3Si2 and a molecular weight of 624.84 g/mol. Its IUPAC name is (Z,2S,3R,6S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-2,6,8,10-tetramethyldodec-11-enal.

Molecular Properties

Compound Name(Z,2S,3R,6S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-2,6,8,10-tetramethyldodec-11-enal
PubChem CID66572022
Molecular FormulaC28H57IO3Si2
Molecular Weight624.84 g/mol
Exact Mass624.29
IUPAC Name(Z,2S,3R,6S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-2,6,8,10-tetramethyldodec-11-enal
SMILESCC(C=O)[C@@H](CC[C@H](C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H57IO3Si2/c1-21(15-16-25(24(4)20-30)31-33(11,12)27(5,6)7)19-23(3)26(22(2)17-18-29)32-34(13,14)28(8,9)10/h17-18,20-26H,15-16,19H2,1-14H3/b18-17-/t21-,22-,23-,24?,25+,26-/m0/s1
InChIKeyCPKPZLHWNLUMOE-VSHLYGEXSA-N
XLogP9.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.84
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z,2S,3R,6S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-2,6,8,10-tetramethyldodec-11-enal with MolForge

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Related Compounds

(3S,6R)-6-methyl-5-methylidene-3-triethylsilyloxy-7-tri(propan-2-yl)silyloxyheptanal
CID 10917221
(2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal
CID 134948843
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enal
CID 146161663
(2R,3R,4S,6S,9R,10S,11R,12S,13Z)-3-[tert-butyl(dimethyl)silyl]oxy-2,4,6,9,10,12-hexamethyl-11-trimethylsilyloxyhexadeca-13,15-dienal
CID 161304775
(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal
CID 10599914
(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-propan-2-yldodeca-1,11-dien-5-one
CID 11302621
(7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-propan-2-yldodeca-1,11-dien-5-one
CID 11428133
(3R,4S,5R,7S,8R,9S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one
CID 11547532
(3R,4S,5S,7R,8R,9S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one
CID 11627174
(3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one
CID 11648709
(E,2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2,4,6-trimethylhept-6-enal
CID 24773229
(Z,2R,4S,5R,6S)-8-iodo-2,4,6-trimethyl-5-triethylsilyloxyoct-7-enal
CID 46872554

Frequently Asked Questions

What is the IUPAC name of (Z,2S,3R,6S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-2,6,8,10-tetramethyldodec-11-enal?
The IUPAC name of (Z,2S,3R,6S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-2,6,8,10-tetramethyldodec-11-enal (CID 66572022) is (Z,2S,3R,6S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-2,6,8,10-tetramethyldodec-11-enal.
What is the SMILES notation for (Z,2S,3R,6S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-2,6,8,10-tetramethyldodec-11-enal?
The canonical SMILES for (Z,2S,3R,6S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-2,6,8,10-tetramethyldodec-11-enal is CC(C=O)[C@@H](CC[C@H](C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)/C=C\I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (Z,2S,3R,6S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-2,6,8,10-tetramethyldodec-11-enal?
The InChIKey is CPKPZLHWNLUMOE-VSHLYGEXSA-N. The full InChI is InChI=1S/C28H57IO3Si2/c1-21(15-16-25(24(4)20-30)31-33(11,12)27(5,6)7)19-23(3)26(22(2)17-18-29)32-34(13,14)28(8,9)10/h17-18,20-26H,15-16,19H2,1-14H3/b18-17-/t21-,22-,23-,24?,25+,26-/m0/s1.
What are the key properties of (Z,2S,3R,6S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-2,6,8,10-tetramethyldodec-11-enal?
(Z,2S,3R,6S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-2,6,8,10-tetramethyldodec-11-enal has a molecular weight of 624.84 g/mol, XLogP of 9.63, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3R,6S,8S,9R,10S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-12-iodo-2,6,8,10-tetramethyldodec-11-enal is sourced from PubChem (CID 66572022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).