ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate

C31H56O6Si — CID 10392869

IUPACethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
SMILESCCOC(=O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](CCO)OC(C)(C)O1
InChIInChI=1S/C31H56O6Si/c1-12-34-28(33)31(9,27-22-26(19-21-32)36-30(7,8)37-27)20-18-24(2)16-14-13-15-17-25(3)23-35-38(10,11)29(4,5)6/h14,16-18,26-27,32H,12-13,15,19-23H2,1-11H3/b16-14+,24-18+,25-17+/t26-,27-,31+/m1/s1
InChIKeySPKRXLNSRYWBSJ-QGVSBIBZSA-N
MW552.87 g/mol
LogP7.49
Rot. Bonds14

About ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate

ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate (PubChem CID 10392869) has the molecular formula C31H56O6Si and a molecular weight of 552.87 g/mol. Its IUPAC name is ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate.

Molecular Properties

Compound Nameethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
PubChem CID10392869
Molecular FormulaC31H56O6Si
Molecular Weight552.87 g/mol
Exact Mass552.38
IUPAC Nameethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate
SMILESCCOC(=O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](CCO)OC(C)(C)O1
InChIInChI=1S/C31H56O6Si/c1-12-34-28(33)31(9,27-22-26(19-21-32)36-30(7,8)37-27)20-18-24(2)16-14-13-15-17-25(3)23-35-38(10,11)29(4,5)6/h14,16-18,26-27,32H,12-13,15,19-23H2,1-11H3/b16-14+,24-18+,25-17+/t26-,27-,31+/m1/s1
InChIKeySPKRXLNSRYWBSJ-QGVSBIBZSA-N
XLogP7.49
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.87
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate with MolForge

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Related Compounds

(1S,2R,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2R,3R,4E,6E)-3,8-dihydroxy-5-methylocta-4,6-dien-2-yl]-3,9-dihydroxy-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
CID 46210331
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-hydroxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 11291256
ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate
CID 10838207
(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 44254187
[(2E,4E,6R,7S,8S,10R,14S,16Z)-1,6,10-tris[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-14-methoxy-4,7-dimethylheptadeca-2,4,16-trien-8-yl] (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoate
CID 44254189
(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2S,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylocta-4,6-dien-2-yl]-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
CID 44254271
tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate
CID 57342058
ethyl (E,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
CID 71601426
ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
CID 102104116
(3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[[(2S,4Z,6R)-6-ethenyl-4-(2-methoxy-2-oxoethylidene)oxan-2-yl]methyl]-6-methoxy-5,5-dimethyloxan-2-yl]-3-triethylsilyloxybutanoic acid
CID 102401623
(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
CID 134830909

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?
The IUPAC name of ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate (CID 10392869) is ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate.
What is the SMILES notation for ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?
The canonical SMILES for ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate is CCOC(=O)[C@@](C)(C/C=C(C)/C=C/CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](CCO)OC(C)(C)O1.
What is the InChIKey of ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?
The InChIKey is SPKRXLNSRYWBSJ-QGVSBIBZSA-N. The full InChI is InChI=1S/C31H56O6Si/c1-12-34-28(33)31(9,27-22-26(19-21-32)36-30(7,8)37-27)20-18-24(2)16-14-13-15-17-25(3)23-35-38(10,11)29(4,5)6/h14,16-18,26-27,32H,12-13,15,19-23H2,1-11H3/b16-14+,24-18+,25-17+/t26-,27-,31+/m1/s1.
What are the key properties of ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate?
ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate has a molecular weight of 552.87 g/mol, XLogP of 7.49, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4E,6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,6R)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,5,11-trimethyldodeca-4,6,10-trienoate is sourced from PubChem (CID 10392869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).