methyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate

C33H66O6Si2 — CID 10770099

IUPACmethyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate
SMILESCC/C(=C\CC(=O)OC)[C@@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@@H]1C
InChIInChI=1S/C33H66O6Si2/c1-18-26(19-20-27(34)36-15)23(3)28(35)24(4)30(38-40(16,17)31(6,7)8)25(5)29-22(2)21-37-41(39-29,32(9,10)11)33(12,13)14/h19,22-25,28-30,35H,18,20-21H2,1-17H3/b26-19+/t22-,23+,24+,25-,28-,29+,30-/m0/s1
InChIKeyUEXPSEKKZGNTGI-UBHWXZCKSA-N
MW615.06 g/mol
LogP8.64
Rot. Bonds11

About methyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate

methyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate (PubChem CID 10770099) has the molecular formula C33H66O6Si2 and a molecular weight of 615.06 g/mol. Its IUPAC name is methyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate.

Molecular Properties

Compound Namemethyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate
PubChem CID10770099
Molecular FormulaC33H66O6Si2
Molecular Weight615.06 g/mol
Exact Mass614.44
IUPAC Namemethyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate
SMILESCC/C(=C\CC(=O)OC)[C@@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@@H]1C
InChIInChI=1S/C33H66O6Si2/c1-18-26(19-20-27(34)36-15)23(3)28(35)24(4)30(38-40(16,17)31(6,7)8)25(5)29-22(2)21-37-41(39-29,32(9,10)11)33(12,13)14/h19,22-25,28-30,35H,18,20-21H2,1-17H3/b26-19+/t22-,23+,24+,25-,28-,29+,30-/m0/s1
InChIKeyUEXPSEKKZGNTGI-UBHWXZCKSA-N
XLogP8.64
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.06
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate with MolForge

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Related Compounds

(6S,7S,9E,12R)-12-[(E,2S,6R)-6-[(4R,6R)-2,2-ditert-butyl-6-methyl-1,3,2-dioxasilinan-4-yl]-4-methylhept-4-en-2-yl]-6-hydroxy-7,9-dimethyl-1-oxacyclododec-9-en-2-one
CID 56930011
methyl (Z)-4-[(4R,5S,6S)-2,2-ditert-butyl-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyl-1,3,2-dioxasilinan-4-yl]pent-3-enoate
CID 134846994
(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-[(E,2S,7S,9R)-7,9-dihydroxy-4-methyldec-4-en-2-yl]-7,9-dimethyl-1-oxacyclododec-9-en-2-one
CID 134937172
methyl (E,6S,7R)-7-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-6-hydroxy-5-methyloct-3-enoate
CID 134970684
(4R,6E,8R,9S,10S,12R,16Z)-8-((tert-butyldimethylsilyl)oxy)-10,12-dihydroxy-6,9-dimethyloctadeca-6,16-dien-4-yl acetate
CID 163319754
7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636768
7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636772
7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636779
7-[(1R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-triethylsilyloxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636781
7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloctyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636840
7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636842
7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-5-hydroxycyclopent-2-en-1-yl]hepta-3,4-dienoic acid
CID 18636849

Frequently Asked Questions

What is the IUPAC name of methyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate?
The IUPAC name of methyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate (CID 10770099) is methyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate.
What is the SMILES notation for methyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate?
The canonical SMILES for methyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate is CC/C(=C\CC(=O)OC)[C@@H](C)[C@H](O)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]1O[Si](C(C)(C)C)(C(C)(C)C)OC[C@@H]1C.
What is the InChIKey of methyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate?
The InChIKey is UEXPSEKKZGNTGI-UBHWXZCKSA-N. The full InChI is InChI=1S/C33H66O6Si2/c1-18-26(19-20-27(34)36-15)23(3)28(35)24(4)30(38-40(16,17)31(6,7)8)25(5)29-22(2)21-37-41(39-29,32(9,10)11)33(12,13)14/h19,22-25,28-30,35H,18,20-21H2,1-17H3/b26-19+/t22-,23+,24+,25-,28-,29+,30-/m0/s1.
What are the key properties of methyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate?
methyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate has a molecular weight of 615.06 g/mol, XLogP of 8.64, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5R,6S,7R,8S,9R)-8-[tert-butyl(dimethyl)silyl]oxy-9-[(4R,5S)-2,2-ditert-butyl-5-methyl-1,3,2-dioxasilinan-4-yl]-4-ethyl-6-hydroxy-5,7-dimethyldec-3-enoate is sourced from PubChem (CID 10770099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).