2-[(2S,3S,4S)-4-[1-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-2-yl]ethyl acetate

C33H60O7Si — CID 70635234

IUPAC2-[(2S,3S,4S)-4-[1-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-2-yl]ethyl acetate
SMILESCCCCC[C@@H](C=C[C@H]1[C@H](CCOC(C)=O)OCC[C@@H]1OC1(O[Si](C)(C)C(C)(C)C)CCCC1)OC1CCCCO1
InChIInChI=1S/C33H60O7Si/c1-8-9-10-15-27(38-31-16-11-14-23-37-31)17-18-28-29(19-24-35-26(2)34)36-25-20-30(28)39-33(21-12-13-22-33)40-41(6,7)32(3,4)5/h17-18,27-31H,8-16,19-25H2,1-7H3/t27-,28-,29-,30-,31?/m0/s1
InChIKeyXJCAXNCTQCURTB-FGHIVKBXSA-N
MW596.92 g/mol
LogP8.07
Rot. Bonds15

About 2-[(2S,3S,4S)-4-[1-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-2-yl]ethyl acetate

2-[(2S,3S,4S)-4-[1-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-2-yl]ethyl acetate (PubChem CID 70635234) has the molecular formula C33H60O7Si and a molecular weight of 596.92 g/mol. Its IUPAC name is 2-[(2S,3S,4S)-4-[1-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2S,3S,4S)-4-[1-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-2-yl]ethyl acetate
PubChem CID70635234
Molecular FormulaC33H60O7Si
Molecular Weight596.92 g/mol
Exact Mass596.41
IUPAC Name2-[(2S,3S,4S)-4-[1-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-2-yl]ethyl acetate
SMILESCCCCC[C@@H](C=C[C@H]1[C@H](CCOC(C)=O)OCC[C@@H]1OC1(O[Si](C)(C)C(C)(C)C)CCCC1)OC1CCCCO1
InChIInChI=1S/C33H60O7Si/c1-8-9-10-15-27(38-31-16-11-14-23-37-31)17-18-28-29(19-24-35-26(2)34)36-25-20-30(28)39-33(21-12-13-22-33)40-41(6,7)32(3,4)5/h17-18,27-31H,8-16,19-25H2,1-7H3/t27-,28-,29-,30-,31?/m0/s1
InChIKeyXJCAXNCTQCURTB-FGHIVKBXSA-N
XLogP8.07
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.92
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2S,3S,4S)-4-[1-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-2-yl]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4S)-4-[1-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-2-yl]ethyl acetate?
The IUPAC name of 2-[(2S,3S,4S)-4-[1-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-2-yl]ethyl acetate (CID 70635234) is 2-[(2S,3S,4S)-4-[1-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-2-yl]ethyl acetate.
What is the SMILES notation for 2-[(2S,3S,4S)-4-[1-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-2-yl]ethyl acetate?
The canonical SMILES for 2-[(2S,3S,4S)-4-[1-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-2-yl]ethyl acetate is CCCCC[C@@H](C=C[C@H]1[C@H](CCOC(C)=O)OCC[C@@H]1OC1(O[Si](C)(C)C(C)(C)C)CCCC1)OC1CCCCO1.
What is the InChIKey of 2-[(2S,3S,4S)-4-[1-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-2-yl]ethyl acetate?
The InChIKey is XJCAXNCTQCURTB-FGHIVKBXSA-N. The full InChI is InChI=1S/C33H60O7Si/c1-8-9-10-15-27(38-31-16-11-14-23-37-31)17-18-28-29(19-24-35-26(2)34)36-25-20-30(28)39-33(21-12-13-22-33)40-41(6,7)32(3,4)5/h17-18,27-31H,8-16,19-25H2,1-7H3/t27-,28-,29-,30-,31?/m0/s1.
What are the key properties of 2-[(2S,3S,4S)-4-[1-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-2-yl]ethyl acetate?
2-[(2S,3S,4S)-4-[1-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-2-yl]ethyl acetate has a molecular weight of 596.92 g/mol, XLogP of 8.07, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4S)-4-[1-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxy-3-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]oxan-2-yl]ethyl acetate is sourced from PubChem (CID 70635234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).