methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate

C35H68O6Si2 — CID 134901192

IUPACmethyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCC[C@@](C)(OC)[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H68O6Si2/c1-15-16-25-35(8,39-10)31(41-43(13,14)34(5,6)7)24-23-28-27(21-19-17-18-20-22-32(37)38-9)29(36)26-30(28)40-42(11,12)33(2,3)4/h23-24,27-28,30-31H,15-22,25-26H2,1-14H3/b24-23+/t27-,28-,30-,31-,35-/m1/s1
InChIKeyIAIZXPFJWPQSQJ-OZSANIDXSA-N
MW641.09 g/mol
LogP9.64
Rot. Bonds18

About methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate (PubChem CID 134901192) has the molecular formula C35H68O6Si2 and a molecular weight of 641.09 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
PubChem CID134901192
Molecular FormulaC35H68O6Si2
Molecular Weight641.09 g/mol
Exact Mass640.46
IUPAC Namemethyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCC[C@@](C)(OC)[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H68O6Si2/c1-15-16-25-35(8,39-10)31(41-43(13,14)34(5,6)7)24-23-28-27(21-19-17-18-20-22-32(37)38-9)29(36)26-30(28)40-42(11,12)33(2,3)4/h23-24,27-28,30-31H,15-22,25-26H2,1-14H3/b24-23+/t27-,28-,30-,31-,35-/m1/s1
InChIKeyIAIZXPFJWPQSQJ-OZSANIDXSA-N
XLogP9.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.09
LogP ≤ 59.64
H-Bond Donors ≤ 50
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'}

Analyze methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
CID 10940779
(Z)-7-[(1R,2R,3R)-3-[Tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 12017624
methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate
CID 5469501
Prostaglandin E2, 3TMS
CID 5376478
Prostaglandin D(2), O,O'-bis(trimethylsilyl)-, trimethylsilyl ester
CID 91696406
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate
CID 10941082
(1R,2E,4S,13R,16R)-16-[tert-butyl(dimethyl)silyl]oxy-4-pentyl-5-oxabicyclo[11.3.0]hexadec-2-en-10-yne-6,14-dione
CID 11316797
[(E,3S)-1-[(1R,2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-but-2-ynyl-3-oxocyclopentyl]oct-1-en-3-yl] hept-5-ynoate
CID 11375486
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]hept-5-ynoate
CID 13590064
methyl 6-[[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-oxocyclopentyl]methyl]hept-6-enoate
CID 14078442
methyl 7-[(1R,2R,3R)-2-[(E)-2,4-dimethyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
CID 15071512
(2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 134870748

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate (CID 134901192) is methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate is CCCC[C@@](C)(OC)[C@@H](/C=C/[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1CCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is IAIZXPFJWPQSQJ-OZSANIDXSA-N. The full InChI is InChI=1S/C35H68O6Si2/c1-15-16-25-35(8,39-10)31(41-43(13,14)34(5,6)7)24-23-28-27(21-19-17-18-20-22-32(37)38-9)29(36)26-30(28)40-42(11,12)33(2,3)4/h23-24,27-28,30-31H,15-22,25-26H2,1-14H3/b24-23+/t27-,28-,30-,31-,35-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 641.09 g/mol, XLogP of 9.64, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 134901192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).