(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one

C36H48O4Si — CID 71119793

IUPAC(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
SMILESCCC(O[Si](C)(C)C)c1cccc(-c2ccc(C(CC)(CC)c3ccc(OC[C@H]4CCC(=O)O4)c(C)c3)cc2C)c1
InChIInChI=1S/C36H48O4Si/c1-9-33(40-41(6,7)8)28-14-12-13-27(23-28)32-18-15-29(21-25(32)4)36(10-2,11-3)30-16-19-34(26(5)22-30)38-24-31-17-20-35(37)39-31/h12-16,18-19,21-23,31,33H,9-11,17,20,24H2,1-8H3/t31-,33?/m1/s1
InChIKeyNYUAXEIFKTUWNS-GWLFDFPQSA-N
MW572.86 g/mol
LogP9.46
Rot. Bonds12

About (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one

(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one (PubChem CID 71119793) has the molecular formula C36H48O4Si and a molecular weight of 572.86 g/mol. Its IUPAC name is (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
PubChem CID71119793
Molecular FormulaC36H48O4Si
Molecular Weight572.86 g/mol
Exact Mass572.33
IUPAC Name(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one
SMILESCCC(O[Si](C)(C)C)c1cccc(-c2ccc(C(CC)(CC)c3ccc(OC[C@H]4CCC(=O)O4)c(C)c3)cc2C)c1
InChIInChI=1S/C36H48O4Si/c1-9-33(40-41(6,7)8)28-14-12-13-27(23-28)32-18-15-29(21-25(32)4)36(10-2,11-3)30-16-19-34(26(5)22-30)38-24-31-17-20-35(37)39-31/h12-16,18-19,21-23,31,33H,9-11,17,20,24H2,1-8H3/t31-,33?/m1/s1
InChIKeyNYUAXEIFKTUWNS-GWLFDFPQSA-N
XLogP9.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.86
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one?
The IUPAC name of (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one (CID 71119793) is (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one?
The canonical SMILES for (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one is CCC(O[Si](C)(C)C)c1cccc(-c2ccc(C(CC)(CC)c3ccc(OC[C@H]4CCC(=O)O4)c(C)c3)cc2C)c1.
What is the InChIKey of (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one?
The InChIKey is NYUAXEIFKTUWNS-GWLFDFPQSA-N. The full InChI is InChI=1S/C36H48O4Si/c1-9-33(40-41(6,7)8)28-14-12-13-27(23-28)32-18-15-29(21-25(32)4)36(10-2,11-3)30-16-19-34(26(5)22-30)38-24-31-17-20-35(37)39-31/h12-16,18-19,21-23,31,33H,9-11,17,20,24H2,1-8H3/t31-,33?/m1/s1.
What are the key properties of (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one?
(5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one has a molecular weight of 572.86 g/mol, XLogP of 9.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[2-methyl-4-[3-[3-methyl-4-[3-(1-trimethylsilyloxypropyl)phenyl]phenyl]pentan-3-yl]phenoxy]methyl]oxolan-2-one is sourced from PubChem (CID 71119793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).