methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate

C33H60O6Si — CID 70634653

IUPACmethyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate
SMILESCCCC[C@@](C)(CC=CC1C(O[C@@H]2CCCCO2)CC(=O)C1CCCCCCC(=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C33H60O6Si/c1-7-11-23-33(5,39-40(8-2,9-3)10-4)24-18-20-28-27(19-14-12-13-15-21-31(35)36-6)29(34)26-30(28)38-32-22-16-17-25-37-32/h18,20,27-28,30,32H,7-17,19,21-26H2,1-6H3/t27?,28?,30?,32-,33+/m1/s1
InChIKeyVCEWGEOTPFPFRN-FYAKWIHVSA-N
MW580.92 g/mol
LogP8.53
Rot. Bonds20

About methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate

methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate (PubChem CID 70634653) has the molecular formula C33H60O6Si and a molecular weight of 580.92 g/mol. Its IUPAC name is methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate
PubChem CID70634653
Molecular FormulaC33H60O6Si
Molecular Weight580.92 g/mol
Exact Mass580.42
IUPAC Namemethyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate
SMILESCCCC[C@@](C)(CC=CC1C(O[C@@H]2CCCCO2)CC(=O)C1CCCCCCC(=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C33H60O6Si/c1-7-11-23-33(5,39-40(8-2,9-3)10-4)24-18-20-28-27(19-14-12-13-15-21-31(35)36-6)29(34)26-30(28)38-32-22-16-17-25-37-32/h18,20,27-28,30,32H,7-17,19,21-26H2,1-6H3/t27?,28?,30?,32-,33+/m1/s1
InChIKeyVCEWGEOTPFPFRN-FYAKWIHVSA-N
XLogP8.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.92
LogP ≤ 58.53
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-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate with MolForge

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Related Compounds

methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
CID 70627792
methyl 7-[(1R,2R,3R)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoate
CID 13055586
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11027623
methyl (Z)-7-[(1R,2S,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoate
CID 70628190
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
CID 57167631
methyl 4-[(1S,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]butanoate
CID 18632725
methyl 7-[(1R,2R,3R)-5-oxo-3-triethylsilyloxy-2-[(E,3S)-3-triethylsilyloxyoct-1-enyl]cyclopentyl]heptanoate
CID 142487381
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
methyl (Z)-7-[(1R,2R,5S)-2-(5,5-difluoro-4-oxooctyl)-5-(oxan-2-yloxy)-3-oxocyclopentyl]hept-5-enoate
CID 131718006
7-[(1R,2R,3R)-2-[(3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoic acid
CID 54482100
methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate
CID 57264734

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate (CID 70634653) is methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate is CCCC[C@@](C)(CC=CC1C(O[C@@H]2CCCCO2)CC(=O)C1CCCCCCC(=O)OC)O[Si](CC)(CC)CC.
What is the InChIKey of methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate?
The InChIKey is VCEWGEOTPFPFRN-FYAKWIHVSA-N. The full InChI is InChI=1S/C33H60O6Si/c1-7-11-23-33(5,39-40(8-2,9-3)10-4)24-18-20-28-27(19-14-12-13-15-21-31(35)36-6)29(34)26-30(28)38-32-22-16-17-25-37-32/h18,20,27-28,30,32H,7-17,19,21-26H2,1-6H3/t27?,28?,30?,32-,33+/m1/s1.
What are the key properties of methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate?
methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate has a molecular weight of 580.92 g/mol, XLogP of 8.53, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 70634653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).