methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate

C31H60O5Si2 — CID 10940779

IUPACmethyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
SMILESCCCCC(C)(C/C=C/[C@H]1[C@H](O[Si](CC)(CC)CC)CC(=O)[C@@H]1CCCCCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C31H60O5Si2/c1-10-14-23-31(5,36-37(7,8)9)24-19-21-27-26(20-17-15-16-18-22-30(33)34-6)28(32)25-29(27)35-38(11-2,12-3)13-4/h19,21,26-27,29H,10-18,20,22-25H2,1-9H3/b21-19+/t26-,27-,29-,31?/m1/s1
InChIKeySNUSPEKJEHUDOM-AMVNBLJMSA-N
MW568.99 g/mol
LogP8.84
Rot. Bonds20

About methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate

methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate (PubChem CID 10940779) has the molecular formula C31H60O5Si2 and a molecular weight of 568.99 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
PubChem CID10940779
Molecular FormulaC31H60O5Si2
Molecular Weight568.99 g/mol
Exact Mass568.40
IUPAC Namemethyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
SMILESCCCCC(C)(C/C=C/[C@H]1[C@H](O[Si](CC)(CC)CC)CC(=O)[C@@H]1CCCCCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C31H60O5Si2/c1-10-14-23-31(5,36-37(7,8)9)24-19-21-27-26(20-17-15-16-18-22-30(33)34-6)28(32)25-29(27)35-38(11-2,12-3)13-4/h19,21,26-27,29H,10-18,20,22-25H2,1-9H3/b21-19+/t26-,27-,29-,31?/m1/s1
InChIKeySNUSPEKJEHUDOM-AMVNBLJMSA-N
XLogP8.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.99
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate (CID 10940779) is methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate is CCCCC(C)(C/C=C/[C@H]1[C@H](O[Si](CC)(CC)CC)CC(=O)[C@@H]1CCCCCCC(=O)OC)O[Si](C)(C)C.
What is the InChIKey of methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate?
The InChIKey is SNUSPEKJEHUDOM-AMVNBLJMSA-N. The full InChI is InChI=1S/C31H60O5Si2/c1-10-14-23-31(5,36-37(7,8)9)24-19-21-27-26(20-17-15-16-18-22-30(33)34-6)28(32)25-29(27)35-38(11-2,12-3)13-4/h19,21,26-27,29H,10-18,20,22-25H2,1-9H3/b21-19+/t26-,27-,29-,31?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate has a molecular weight of 568.99 g/mol, XLogP of 8.84, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate is sourced from PubChem (CID 10940779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).