(2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid

C22H36O5Si — CID 162397871

IUPAC(2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid
SMILESC/C(C=O)=C/[C@H]1O[C@@H](C/C=C/C=C/C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C22H36O5Si/c1-16(15-23)13-19-17(2)20(27-28(6,7)22(3,4)5)14-18(26-19)11-9-8-10-12-21(24)25/h8-10,12-13,15,17-20H,11,14H2,1-7H3,(H,24,25)/b9-8+,12-10+,16-13-/t17-,18-,19+,20-/m0/s1
InChIKeySVNBQYMLYXGCBD-BVJVFZKSSA-N
MW408.61 g/mol
LogP4.90
Rot. Bonds8

About (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid

(2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid (PubChem CID 162397871) has the molecular formula C22H36O5Si and a molecular weight of 408.61 g/mol. Its IUPAC name is (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid
PubChem CID162397871
Molecular FormulaC22H36O5Si
Molecular Weight408.61 g/mol
Exact Mass408.23
IUPAC Name(2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid
SMILESC/C(C=O)=C/[C@H]1O[C@@H](C/C=C/C=C/C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C22H36O5Si/c1-16(15-23)13-19-17(2)20(27-28(6,7)22(3,4)5)14-18(26-19)11-9-8-10-12-21(24)25/h8-10,12-13,15,17-20H,11,14H2,1-7H3,(H,24,25)/b9-8+,12-10+,16-13-/t17-,18-,19+,20-/m0/s1
InChIKeySVNBQYMLYXGCBD-BVJVFZKSSA-N
XLogP4.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.90
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid with MolForge

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Launch Full Analysis

Related Compounds

Fiscpropionate A
CID 155566174
Fiscpropionate B
CID 155516720
(3E,5Z,7Z)-6-acetyl-8-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyl-tetrahydropyran-2-yl]nona-3,5,7-trienoic acid
CID 170855308
(2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-2,3-dihydropyran-6-one
CID 15965829
ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate
CID 24886407
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8-hydroxy-10-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 44606633
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-8-methoxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 44606800
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,17,21-pentamethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one
CID 46872790
(3Z,5E,7R,8S,10S,11Z,13S,14S,15S,16Z,19S,20R,21R,22S)-14,20-bis[[tert-butyl(dimethyl)silyl]oxy]-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10-dihydroxy-7,13,15,17,19,21-hexamethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 102167390
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,20R,21R,22S)-8-[tert-butyl(dimethyl)silyl]oxy-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-10-hydroxy-7,13,15,21-tetramethyl-14,20-bis(triethylsilyloxy)-1-oxacyclodocosa-3,5,11-trien-2-one
CID 134845729
ethyl (2E,4R,5S,6R,7R,8S,10E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4,6,8,10-pentamethyldodeca-2,10-dienoate
CID 134940787
(2E,4E)-6-[(2S,4S,5R,6R)-4-hydroxy-5-methyl-6-[(1Z)-2-methylpenta-1,4-dienyl]oxan-2-yl]hexa-2,4-dienoic acid
CID 134949228

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid (CID 162397871) is (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid is C/C(C=O)=C/[C@H]1O[C@@H](C/C=C/C=C/C(=O)O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid?
The InChIKey is SVNBQYMLYXGCBD-BVJVFZKSSA-N. The full InChI is InChI=1S/C22H36O5Si/c1-16(15-23)13-19-17(2)20(27-28(6,7)22(3,4)5)14-18(26-19)11-9-8-10-12-21(24)25/h8-10,12-13,15,17-20H,11,14H2,1-7H3,(H,24,25)/b9-8+,12-10+,16-13-/t17-,18-,19+,20-/m0/s1.
What are the key properties of (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid?
(2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid has a molecular weight of 408.61 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(Z)-2-methyl-3-oxoprop-1-enyl]oxan-2-yl]hexa-2,4-dienoic acid is sourced from PubChem (CID 162397871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).