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'}

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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).