(E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal

C24H42O3Si — CID 10905601

IUPAC(E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal
SMILESC=C/C=C\[C@@H](C)[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@H](C)/C=C(\C)C=O)[C@H]1C
InChIInChI=1S/C24H42O3Si/c1-12-13-14-18(3)21-20(5)22(19(4)15-17(2)16-25)27-28(26-21,23(6,7)8)24(9,10)11/h12-16,18-22H,1H2,2-11H3/b14-13-,17-15+/t18-,19-,20+,21-,22+/m1/s1
InChIKeyZTLLMSVCRNPMLK-QSPNSKEVSA-N
MW406.68 g/mol
LogP6.61
Rot. Bonds6

About (E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal

(E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal (PubChem CID 10905601) has the molecular formula C24H42O3Si and a molecular weight of 406.68 g/mol. Its IUPAC name is (E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal.

Molecular Properties

Compound Name(E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal
PubChem CID10905601
Molecular FormulaC24H42O3Si
Molecular Weight406.68 g/mol
Exact Mass406.29
IUPAC Name(E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal
SMILESC=C/C=C\[C@@H](C)[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@H](C)/C=C(\C)C=O)[C@H]1C
InChIInChI=1S/C24H42O3Si/c1-12-13-14-18(3)21-20(5)22(19(4)15-17(2)16-25)27-28(26-21,23(6,7)8)24(9,10)11/h12-16,18-22H,1H2,2-11H3/b14-13-,17-15+/t18-,19-,20+,21-,22+/m1/s1
InChIKeyZTLLMSVCRNPMLK-QSPNSKEVSA-N
XLogP6.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.68
LogP ≤ 56.61
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal with MolForge

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Launch Full Analysis

Related Compounds

(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-2,4,6,8-tetramethylnona-2,8-dienal
CID 11048633
(2E,4E,7R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal
CID 11416156
(2E,4E,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-8-methylundeca-2,4-dienal
CID 15467057
(E,4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6-trimethylhexadec-2-enal
CID 16062351
(2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienal
CID 24886641
(2E,4R,5S,6S,8E)-2,4,6,8-tetramethyl-5-triethylsilyloxy-11-trimethylsilylundeca-2,8-dien-10-ynal
CID 134834031
(E,4R,5R,6S,7R,8S)-2,4,6,8-tetramethyl-5,7-bis(trimethylsilyloxy)dec-2-enal
CID 134887097
(2E,4S,7R,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,8-dimethylundeca-2,8,10-trienal
CID 134949903
(2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-14,16-dimethyl-17-triethylsilyloxyoctadeca-2,4,6,8,10,12-hexaenal
CID 134970409
(2E,4R,5S,6S,8E)-2,4,6,8-tetramethyl-5-triethylsilyloxyundeca-2,8,10-trienal
CID 135015019
(2Z,4E)-5-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpenta-2,4-dienal
CID 21769772
(2E,4E,6S,7S,8R,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyltetradeca-2,4,10,12-tetraenal
CID 170547678

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal?
The IUPAC name of (E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal (CID 10905601) is (E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal.
What is the SMILES notation for (E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal?
The canonical SMILES for (E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal is C=C/C=C\[C@@H](C)[C@H]1O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]([C@H](C)/C=C(\C)C=O)[C@H]1C.
What is the InChIKey of (E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal?
The InChIKey is ZTLLMSVCRNPMLK-QSPNSKEVSA-N. The full InChI is InChI=1S/C24H42O3Si/c1-12-13-14-18(3)21-20(5)22(19(4)15-17(2)16-25)27-28(26-21,23(6,7)8)24(9,10)11/h12-16,18-22H,1H2,2-11H3/b14-13-,17-15+/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal?
(E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal has a molecular weight of 406.68 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-[(4S,5S,6R)-2,2-ditert-butyl-6-[(2R,3Z)-hexa-3,5-dien-2-yl]-5-methyl-1,3,2-dioxasilinan-4-yl]-2-methylpent-2-enal is sourced from PubChem (CID 10905601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).