7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

C34H47FO5Si — CID 90802622

IUPAC7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESCC(C)(C)[Si](OC[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](OC2CCCCO2)C[C@@H]1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H47FO5Si/c1-34(2,3)41(26-16-8-6-9-17-26,27-18-10-7-11-19-27)39-25-29-28(20-12-4-5-13-21-32(36)37)31(24-30(29)35)40-33-22-14-15-23-38-33/h4,6-12,16-19,28-31,33H,5,13-15,20-25H2,1-3H3,(H,36,37)/t28-,29-,30+,31+,33?/m1/s1
InChIKeyBELWTGNCHMNCJA-XNFNIVCVSA-N
MW582.83 g/mol
LogP6.65
Rot. Bonds13

About 7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 90802622) has the molecular formula C34H47FO5Si and a molecular weight of 582.83 g/mol. Its IUPAC name is 7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
PubChem CID90802622
Molecular FormulaC34H47FO5Si
Molecular Weight582.83 g/mol
Exact Mass582.32
IUPAC Name7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESCC(C)(C)[Si](OC[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](OC2CCCCO2)C[C@@H]1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H47FO5Si/c1-34(2,3)41(26-16-8-6-9-17-26,27-18-10-7-11-19-27)39-25-29-28(20-12-4-5-13-21-32(36)37)31(24-30(29)35)40-33-22-14-15-23-38-33/h4,6-12,16-19,28-31,33H,5,13-15,20-25H2,1-3H3,(H,36,37)/t28-,29-,30+,31+,33?/m1/s1
InChIKeyBELWTGNCHMNCJA-XNFNIVCVSA-N
XLogP6.65
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 56.65
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (CID 90802622) is 7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is CC(C)(C)[Si](OC[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@@H](OC2CCCCO2)C[C@@H]1F)(c1ccccc1)c1ccccc1.
What is the InChIKey of 7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The InChIKey is BELWTGNCHMNCJA-XNFNIVCVSA-N. The full InChI is InChI=1S/C34H47FO5Si/c1-34(2,3)41(26-16-8-6-9-17-26,27-18-10-7-11-19-27)39-25-29-28(20-12-4-5-13-21-32(36)37)31(24-30(29)35)40-33-22-14-15-23-38-33/h4,6-12,16-19,28-31,33H,5,13-15,20-25H2,1-3H3,(H,36,37)/t28-,29-,30+,31+,33?/m1/s1.
What are the key properties of 7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 582.83 g/mol, XLogP of 6.65, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-5-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 90802622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).