ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxybutyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate

C30H58O7Si2 — CID 134841638

IUPACethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxybutyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[C@H]1[C@@H](CC(O)CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H58O7Si2/c1-15-34-28(33)22(4)17-20(2)16-21(3)25(37-39(13,14)30(8,9)10)27-26(35-27)24(18-23(32)19-31)36-38(11,12)29(5,6)7/h16-17,21,23-27,31-32H,15,18-19H2,1-14H3/b20-16+,22-17+/t21-,23?,24-,25+,26+,27-/m1/s1
InChIKeyXCNRPZVDAIRVQP-QFKSQKKWSA-N
MW586.96 g/mol
LogP6.37
Rot. Bonds14

About ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxybutyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate

ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxybutyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate (PubChem CID 134841638) has the molecular formula C30H58O7Si2 and a molecular weight of 586.96 g/mol. Its IUPAC name is ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxybutyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxybutyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate
PubChem CID134841638
Molecular FormulaC30H58O7Si2
Molecular Weight586.96 g/mol
Exact Mass586.37
IUPAC Nameethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxybutyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[C@H]1[C@@H](CC(O)CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H58O7Si2/c1-15-34-28(33)22(4)17-20(2)16-21(3)25(37-39(13,14)30(8,9)10)27-26(35-27)24(18-23(32)19-31)36-38(11,12)29(5,6)7/h16-17,21,23-27,31-32H,15,18-19H2,1-14H3/b20-16+,22-17+/t21-,23?,24-,25+,26+,27-/m1/s1
InChIKeyXCNRPZVDAIRVQP-QFKSQKKWSA-N
XLogP6.37
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.96
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxybutyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate with MolForge

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Related Compounds

(1R,3S,7S,8S,10S,12S,15Z,18R)-12-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 44369845
FD 891
CID 16052125
(1S,2R,4E,7S,10E,12E,14R,15S,16S)-7-[(E,2S,7S,8R,9R,10S,11S)-7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl]-2,15-dihydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
CID 11342224
(1S,2S,3R,4Z,6Z,10S,12Z,14Z)-10-[(5S,6R,7R,8S,9S)-5,7-Dihydroxy-9-methoxy-6,8-dimethyldecan-2-YL]-2,17-dihydroxy-3,5,7-trimethyl-9,19-dioxabicyclo[16.1.0]nonadeca-4,6,12,14-tetraen-8-one
CID 6444177
(2-Acetyloxy-4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-5-yl) 2-methylbut-2-enoate
CID 75232093
[(1S,2S,3S,4S,5S,6E,10R)-2-acetyloxy-4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-5-yl] (E)-2-methylbut-2-enoate
CID 101519185
[(1S,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (E)-2-methylbut-2-enoate
CID 101606369
(1S,2R,4E,7S,10E,12E,14R,15S,16S)-2,15-dihydroxy-10,12,14-trimethyl-7-[(E,2S,7S,8R,9R,10S,11S)-7,9,11-trihydroxy-8,10-dimethyldodec-4-en-2-yl]-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
CID 102107519
(2-Hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl) 2-methylbut-2-enoate
CID 162960697
[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate
CID 162960698
[(1S,2R,3R,4S,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 2-methylbut-2-enoate
CID 162960699
[(2S)-2-[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-11-oxabicyclo[8.1.0]undec-6-en-3-yl]propyl] (Z)-2-methylbut-2-enoate
CID 162998773

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxybutyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxybutyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate (CID 134841638) is ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxybutyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxybutyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxybutyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate is CCOC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[C@H]1[C@@H](CC(O)CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxybutyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate?
The InChIKey is XCNRPZVDAIRVQP-QFKSQKKWSA-N. The full InChI is InChI=1S/C30H58O7Si2/c1-15-34-28(33)22(4)17-20(2)16-21(3)25(37-39(13,14)30(8,9)10)27-26(35-27)24(18-23(32)19-31)36-38(11,12)29(5,6)7/h16-17,21,23-27,31-32H,15,18-19H2,1-14H3/b20-16+,22-17+/t21-,23?,24-,25+,26+,27-/m1/s1.
What are the key properties of ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxybutyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate?
ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxybutyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate has a molecular weight of 586.96 g/mol, XLogP of 6.37, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxybutyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate is sourced from PubChem (CID 134841638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).