propan-2-yl 9-[(2R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate

C38H72F2O6Si — CID 59958192

About propan-2-yl 9-[(2R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate

propan-2-yl 9-[(2R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate (PubChem CID 59958192) has the molecular formula C38H72F2O6Si and a molecular weight of 691.07 g/mol. Its IUPAC name is propan-2-yl 9-[(2R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate.

Molecular Properties

• Compound Name: propan-2-yl 9-[(2R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate
• PubChem CID: 59958192
• Molecular Formula: C38H72F2O6Si
• Molecular Weight: 691.07 g/mol
• Exact Mass: 690.51
• IUPAC Name: propan-2-yl 9-[(2R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate
• SMILES: CCCCCCC(F)(F)C(CC[C@H]1C(OC2CCCCO2)CC(O)C1CCCCCCCCC(=O)OC(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C38H72F2O6Si/c1-9-10-11-19-26-38(39,40)34(46-47(7,8)37(4,5)6)25-24-31-30(32(41)28-33(31)45-36-23-18-20-27-43-36)21-16-14-12-13-15-17-22-35(42)44-29(2)3/h29-34,36,41H,9-28H2,1-8H3/t30?,31-,32?,33?,34?,36?/m1/s1
• InChIKey: YALAEXSKLNENJH-TWYUGOKDSA-N
• XLogP: 10.74
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.07
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 9-[(2R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate?

The IUPAC name of propan-2-yl 9-[(2R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate (CID 59958192) is propan-2-yl 9-[(2R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate.

What is the SMILES notation for propan-2-yl 9-[(2R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate?

The canonical SMILES for propan-2-yl 9-[(2R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate is CCCCCCC(F)(F)C(CC[C@H]1C(OC2CCCCO2)CC(O)C1CCCCCCCCC(=O)OC(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of propan-2-yl 9-[(2R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate?

The InChIKey is YALAEXSKLNENJH-TWYUGOKDSA-N. The full InChI is InChI=1S/C38H72F2O6Si/c1-9-10-11-19-26-38(39,40)34(46-47(7,8)37(4,5)6)25-24-31-30(32(41)28-33(31)45-36-23-18-20-27-43-36)21-16-14-12-13-15-17-22-35(42)44-29(2)3/h29-34,36,41H,9-28H2,1-8H3/t30?,31-,32?,33?,34?,36?/m1/s1.

What are the key properties of propan-2-yl 9-[(2R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate?

propan-2-yl 9-[(2R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate has a molecular weight of 691.07 g/mol, XLogP of 10.74, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 9-[(2R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]nonanoate is sourced from PubChem (CID 59958192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).