(1R,4S,5S)-1,4-bis(3,5-difluorophenyl)-5-(2-phenylmethoxyethyl)hept-6-ene-1,4-diol

C28H28F4O3 — CID 11179293

IUPAC(1R,4S,5S)-1,4-bis(3,5-difluorophenyl)-5-(2-phenylmethoxyethyl)hept-6-ene-1,4-diol
SMILESC=C[C@H](CCOCc1ccccc1)[C@@](O)(CC[C@@H](O)c1cc(F)cc(F)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C28H28F4O3/c1-2-21(9-11-35-18-19-6-4-3-5-7-19)28(34,22-14-25(31)17-26(32)15-22)10-8-27(33)20-12-23(29)16-24(30)13-20/h2-7,12-17,21,27,33-34H,1,8-11,18H2/t21-,27-,28+/m1/s1
InChIKeyWSPAETLZMRLVIG-FQNJNTOFSA-N
MW488.52 g/mol
LogP6.35
Rot. Bonds12

About (1R,4S,5S)-1,4-bis(3,5-difluorophenyl)-5-(2-phenylmethoxyethyl)hept-6-ene-1,4-diol

(1R,4S,5S)-1,4-bis(3,5-difluorophenyl)-5-(2-phenylmethoxyethyl)hept-6-ene-1,4-diol (PubChem CID 11179293) has the molecular formula C28H28F4O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is (1R,4S,5S)-1,4-bis(3,5-difluorophenyl)-5-(2-phenylmethoxyethyl)hept-6-ene-1,4-diol.

Molecular Properties

Compound Name(1R,4S,5S)-1,4-bis(3,5-difluorophenyl)-5-(2-phenylmethoxyethyl)hept-6-ene-1,4-diol
PubChem CID11179293
Molecular FormulaC28H28F4O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC Name(1R,4S,5S)-1,4-bis(3,5-difluorophenyl)-5-(2-phenylmethoxyethyl)hept-6-ene-1,4-diol
SMILESC=C[C@H](CCOCc1ccccc1)[C@@](O)(CC[C@@H](O)c1cc(F)cc(F)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C28H28F4O3/c1-2-21(9-11-35-18-19-6-4-3-5-7-19)28(34,22-14-25(31)17-26(32)15-22)10-8-27(33)20-12-23(29)16-24(30)13-20/h2-7,12-17,21,27,33-34H,1,8-11,18H2/t21-,27-,28+/m1/s1
InChIKeyWSPAETLZMRLVIG-FQNJNTOFSA-N
XLogP6.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-1,4-bis(3,5-difluorophenyl)-5-(2-phenylmethoxyethyl)hept-6-ene-1,4-diol?
The IUPAC name of (1R,4S,5S)-1,4-bis(3,5-difluorophenyl)-5-(2-phenylmethoxyethyl)hept-6-ene-1,4-diol (CID 11179293) is (1R,4S,5S)-1,4-bis(3,5-difluorophenyl)-5-(2-phenylmethoxyethyl)hept-6-ene-1,4-diol.
What is the SMILES notation for (1R,4S,5S)-1,4-bis(3,5-difluorophenyl)-5-(2-phenylmethoxyethyl)hept-6-ene-1,4-diol?
The canonical SMILES for (1R,4S,5S)-1,4-bis(3,5-difluorophenyl)-5-(2-phenylmethoxyethyl)hept-6-ene-1,4-diol is C=C[C@H](CCOCc1ccccc1)[C@@](O)(CC[C@@H](O)c1cc(F)cc(F)c1)c1cc(F)cc(F)c1.
What is the InChIKey of (1R,4S,5S)-1,4-bis(3,5-difluorophenyl)-5-(2-phenylmethoxyethyl)hept-6-ene-1,4-diol?
The InChIKey is WSPAETLZMRLVIG-FQNJNTOFSA-N. The full InChI is InChI=1S/C28H28F4O3/c1-2-21(9-11-35-18-19-6-4-3-5-7-19)28(34,22-14-25(31)17-26(32)15-22)10-8-27(33)20-12-23(29)16-24(30)13-20/h2-7,12-17,21,27,33-34H,1,8-11,18H2/t21-,27-,28+/m1/s1.
What are the key properties of (1R,4S,5S)-1,4-bis(3,5-difluorophenyl)-5-(2-phenylmethoxyethyl)hept-6-ene-1,4-diol?
(1R,4S,5S)-1,4-bis(3,5-difluorophenyl)-5-(2-phenylmethoxyethyl)hept-6-ene-1,4-diol has a molecular weight of 488.52 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-1,4-bis(3,5-difluorophenyl)-5-(2-phenylmethoxyethyl)hept-6-ene-1,4-diol is sourced from PubChem (CID 11179293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).