[(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate

C33H58O6Si — CID 134982257

IUPAC[(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate
SMILESCO[C@@H](/C=C/C=C/C=C/CC1OC(C)(C)OC(/C(C)=C\COC(=O)C(C)(C)C)[C@H]1C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H58O6Si/c1-25(21-23-36-30(34)31(3,4)5)29-26(2)28(38-33(9,10)39-29)20-18-16-14-15-17-19-27(35-11)22-24-37-40(12,13)32(6,7)8/h14-19,21,26-29H,20,22-24H2,1-13H3/b15-14+,18-16+,19-17+,25-21-/t26-,27-,28?,29?/m0/s1
InChIKeyHPXYYESCFAXKIO-LPABFWQASA-N
MW578.91 g/mol
LogP8.16
Rot. Bonds13

About [(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate

[(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate (PubChem CID 134982257) has the molecular formula C33H58O6Si and a molecular weight of 578.91 g/mol. Its IUPAC name is [(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate
PubChem CID134982257
Molecular FormulaC33H58O6Si
Molecular Weight578.91 g/mol
Exact Mass578.40
IUPAC Name[(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate
SMILESCO[C@@H](/C=C/C=C/C=C/CC1OC(C)(C)OC(/C(C)=C\COC(=O)C(C)(C)C)[C@H]1C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H58O6Si/c1-25(21-23-36-30(34)31(3,4)5)29-26(2)28(38-33(9,10)39-29)20-18-16-14-15-17-19-27(35-11)22-24-37-40(12,13)32(6,7)8/h14-19,21,26-29H,20,22-24H2,1-13H3/b15-14+,18-16+,19-17+,25-21-/t26-,27-,28?,29?/m0/s1
InChIKeyHPXYYESCFAXKIO-LPABFWQASA-N
XLogP8.16
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.91
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

ethyl (2E,4E,6E,8S,9R,10S,11S)-9-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-11-(oxan-2-yloxy)dodeca-2,4,6-trienoate
CID 14081619
(1S,2R,3E,5Z,9S,10R,11R,12S,14Z,16S,17S,18S,19Z,21S)-11,17-bis[[tert-butyl(dimethyl)silyl]oxy]-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one
CID 139252533
(1S,2R,3E,5Z,9S,10R,11R,14S,16S,18R,19Z,21S)-11-[tert-butyl(dimethyl)silyl]oxy-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-2,10,14,16,18,23,23-heptamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,19-trien-7-one
CID 173565621
[(E,3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylhept-6-enyl] 2,2-dimethylpropanoate
CID 10367471
[(E,3R)-7-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylhept-5-enyl] 2,2-dimethylpropanoate
CID 10390002
methyl (3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-acetyloxybut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoate
CID 10837271
tert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane
CID 10886578
ethyl (2E,4R,5R,6S,7S,8R,10E,12E,14S)-5,7-bis[[diethyl(propan-2-yl)silyl]oxy]-6-ethyl-14-methoxy-2,4,8,10-tetramethyl-14-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]tetradeca-2,10,12-trienoate
CID 10898052
ethyl (2E,4R,5S,6S,8E,10E,12S)-5-[diethyl(propan-2-yl)silyl]oxy-12-methoxy-2,4,6,8-tetramethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-2,8,10-trienoate
CID 10952006
[(2R,3R,4S,5S,6R,8E,10E,12S)-3,5-bis[[diethyl(propan-2-yl)silyl]oxy]-4-ethyl-12-methoxy-2,6,8-trimethyl-12-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]dodeca-8,10-dienyl] 2,2-dimethylpropanoate
CID 10985614
[(2R,3S,4S,6E,8E,10S)-3-[diethyl(propan-2-yl)silyl]oxy-10-methoxy-2,4,6-trimethyl-10-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]deca-6,8-dienyl] 2,2-dimethylpropanoate
CID 11017333
[(3E,5Z)-6-[(2S,3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-iodoprop-2-enyl]-3-methyloxan-2-yl]-5-methylhexa-3,5-dienyl] 2,2-dimethylpropanoate
CID 11039216

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate (CID 134982257) is [(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate is CO[C@@H](/C=C/C=C/C=C/CC1OC(C)(C)OC(/C(C)=C\COC(=O)C(C)(C)C)[C@H]1C)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate?
The InChIKey is HPXYYESCFAXKIO-LPABFWQASA-N. The full InChI is InChI=1S/C33H58O6Si/c1-25(21-23-36-30(34)31(3,4)5)29-26(2)28(38-33(9,10)39-29)20-18-16-14-15-17-19-27(35-11)22-24-37-40(12,13)32(6,7)8/h14-19,21,26-29H,20,22-24H2,1-13H3/b15-14+,18-16+,19-17+,25-21-/t26-,27-,28?,29?/m0/s1.
What are the key properties of [(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate?
[(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate has a molecular weight of 578.91 g/mol, XLogP of 8.16, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[(5S)-6-[(2E,4E,6E,8R)-10-[tert-butyl(dimethyl)silyl]oxy-8-methoxydeca-2,4,6-trienyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134982257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).