methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate

C31H60O6Si2 — CID 5469501

IUPACmethyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate
SMILESCCCCC(C)(C/C=C/[C@@H]1[C@@H](C(O)CCCCCC(=O)OC)C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C31H60O6Si2/c1-12-13-21-31(5,37-38(7,8)9)22-17-18-24-27(36-39(10,11)30(2,3)4)23-26(33)29(24)25(32)19-15-14-16-20-28(34)35-6/h17-18,24-25,27,29,32H,12-16,19-23H2,1-11H3/b18-17+/t24-,25?,27+,29-,31?/m0/s1
InChIKeyCDLLQQUCUNYKKE-BEWXUERZSA-N
MW584.99 g/mol
LogP7.81
Rot. Bonds17

About methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate

methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate (PubChem CID 5469501) has the molecular formula C31H60O6Si2 and a molecular weight of 584.99 g/mol. Its IUPAC name is methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate
PubChem CID5469501
Molecular FormulaC31H60O6Si2
Molecular Weight584.99 g/mol
Exact Mass584.39
IUPAC Namemethyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate
SMILESCCCCC(C)(C/C=C/[C@@H]1[C@@H](C(O)CCCCCC(=O)OC)C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C31H60O6Si2/c1-12-13-21-31(5,37-38(7,8)9)22-17-18-24-27(36-39(10,11)30(2,3)4)23-26(33)29(24)25(32)19-15-14-16-20-28(34)35-6/h17-18,24-25,27,29,32H,12-16,19-23H2,1-11H3/b18-17+/t24-,25?,27+,29-,31?/m0/s1
InChIKeyCDLLQQUCUNYKKE-BEWXUERZSA-N
XLogP7.81
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.99
LogP ≤ 57.81
H-Bond Donors ≤ 51
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-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate?
The IUPAC name of 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) is methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate.
What is the SMILES notation for methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate?
The canonical SMILES for methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate is CCCCC(C)(C/C=C/[C@@H]1[C@@H](C(O)CCCCCC(=O)OC)C(=O)C[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C.
What is the InChIKey of methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate?
The InChIKey is CDLLQQUCUNYKKE-BEWXUERZSA-N. The full InChI is InChI=1S/C31H60O6Si2/c1-12-13-21-31(5,37-38(7,8)9)22-17-18-24-27(36-39(10,11)30(2,3)4)23-26(33)29(24)25(32)19-15-14-16-20-28(34)35-6/h17-18,24-25,27,29,32H,12-16,19-23H2,1-11H3/b18-17+/t24-,25?,27+,29-,31?/m0/s1.
What are the key properties of methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate?
methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate has a molecular weight of 584.99 g/mol, XLogP of 7.81, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-methyl-4-trimethylsilyloxyoct-1-enyl]-5-oxocyclopentyl]-7-hydroxyheptanoate is sourced from PubChem (CID 5469501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).