(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid

C34H44O5Si — CID 12000631

IUPAC(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid
SMILESCC(C)(C)[Si](OCCCC[C@H](C(=O)O)[C@H](OC1CCCCO1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H44O5Si/c1-34(2,3)40(28-19-9-5-10-20-28,29-21-11-6-12-22-29)38-26-16-13-23-30(33(35)36)32(27-17-7-4-8-18-27)39-31-24-14-15-25-37-31/h4-12,17-22,30-32H,13-16,23-26H2,1-3H3,(H,35,36)/t30-,31?,32+/m0/s1
InChIKeyDZMLNZYKXUZBLR-HRFHJXJKSA-N
MW560.81 g/mol
LogP6.72
Rot. Bonds13

About (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid

(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid (PubChem CID 12000631) has the molecular formula C34H44O5Si and a molecular weight of 560.81 g/mol. Its IUPAC name is (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid
PubChem CID12000631
Molecular FormulaC34H44O5Si
Molecular Weight560.81 g/mol
Exact Mass560.30
IUPAC Name(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid
SMILESCC(C)(C)[Si](OCCCC[C@H](C(=O)O)[C@H](OC1CCCCO1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H44O5Si/c1-34(2,3)40(28-19-9-5-10-20-28,29-21-11-6-12-22-29)38-26-16-13-23-30(33(35)36)32(27-17-7-4-8-18-27)39-31-24-14-15-25-37-31/h4-12,17-22,30-32H,13-16,23-26H2,1-3H3,(H,35,36)/t30-,31?,32+/m0/s1
InChIKeyDZMLNZYKXUZBLR-HRFHJXJKSA-N
XLogP6.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.81
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid?
The IUPAC name of (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid (CID 12000631) is (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid.
What is the SMILES notation for (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid?
The canonical SMILES for (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid is CC(C)(C)[Si](OCCCC[C@H](C(=O)O)[C@H](OC1CCCCO1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid?
The InChIKey is DZMLNZYKXUZBLR-HRFHJXJKSA-N. The full InChI is InChI=1S/C34H44O5Si/c1-34(2,3)40(28-19-9-5-10-20-28,29-21-11-6-12-22-29)38-26-16-13-23-30(33(35)36)32(27-17-7-4-8-18-27)39-31-24-14-15-25-37-31/h4-12,17-22,30-32H,13-16,23-26H2,1-3H3,(H,35,36)/t30-,31?,32+/m0/s1.
What are the key properties of (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid?
(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid has a molecular weight of 560.81 g/mol, XLogP of 6.72, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid is sourced from PubChem (CID 12000631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).