(Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-(oxan-2-yloxy)pent-1-en-4-ynyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol

C38H53FO7 — CID 70615563

IUPAC(Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-(oxan-2-yloxy)pent-1-en-4-ynyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol
SMILESOCCCC/C=C\C[C@@H]1[C@@H](/C=C/C(C#Cc2ccccc2F)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C38H53FO7/c39-33-16-6-5-14-29(33)20-21-30(44-36-17-7-11-25-41-36)22-23-32-31(15-4-2-1-3-10-24-40)34(45-37-18-8-12-26-42-37)28-35(32)46-38-19-9-13-27-43-38/h2,4-6,14,16,22-23,30-32,34-38,40H,1,3,7-13,15,17-19,24-28H2/b4-2-,23-22+/t30?,31-,32-,34+,35-,36?,37?,38?/m1/s1
InChIKeyYCCNEGUDCJRYOW-RPUKGUBUSA-N
MW640.83 g/mol
LogP7.21
Rot. Bonds14

About (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-(oxan-2-yloxy)pent-1-en-4-ynyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol

(Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-(oxan-2-yloxy)pent-1-en-4-ynyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol (PubChem CID 70615563) has the molecular formula C38H53FO7 and a molecular weight of 640.83 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-(oxan-2-yloxy)pent-1-en-4-ynyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-(oxan-2-yloxy)pent-1-en-4-ynyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol
PubChem CID70615563
Molecular FormulaC38H53FO7
Molecular Weight640.83 g/mol
Exact Mass640.38
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-(oxan-2-yloxy)pent-1-en-4-ynyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol
SMILESOCCCC/C=C\C[C@@H]1[C@@H](/C=C/C(C#Cc2ccccc2F)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
InChIInChI=1S/C38H53FO7/c39-33-16-6-5-14-29(33)20-21-30(44-36-17-7-11-25-41-36)22-23-32-31(15-4-2-1-3-10-24-40)34(45-37-18-8-12-26-42-37)28-35(32)46-38-19-9-13-27-43-38/h2,4-6,14,16,22-23,30-32,34-38,40H,1,3,7-13,15,17-19,24-28H2/b4-2-,23-22+/t30?,31-,32-,34+,35-,36?,37?,38?/m1/s1
InChIKeyYCCNEGUDCJRYOW-RPUKGUBUSA-N
XLogP7.21
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-(oxan-2-yloxy)pent-1-en-4-ynyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-(oxan-2-yloxy)pent-1-en-4-ynyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol (CID 70615563) is (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-(oxan-2-yloxy)pent-1-en-4-ynyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-(oxan-2-yloxy)pent-1-en-4-ynyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-(oxan-2-yloxy)pent-1-en-4-ynyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol is OCCCC/C=C\C[C@@H]1[C@@H](/C=C/C(C#Cc2ccccc2F)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-(oxan-2-yloxy)pent-1-en-4-ynyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol?
The InChIKey is YCCNEGUDCJRYOW-RPUKGUBUSA-N. The full InChI is InChI=1S/C38H53FO7/c39-33-16-6-5-14-29(33)20-21-30(44-36-17-7-11-25-41-36)22-23-32-31(15-4-2-1-3-10-24-40)34(45-37-18-8-12-26-42-37)28-35(32)46-38-19-9-13-27-43-38/h2,4-6,14,16,22-23,30-32,34-38,40H,1,3,7-13,15,17-19,24-28H2/b4-2-,23-22+/t30?,31-,32-,34+,35-,36?,37?,38?/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-(oxan-2-yloxy)pent-1-en-4-ynyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol?
(Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-(oxan-2-yloxy)pent-1-en-4-ynyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol has a molecular weight of 640.83 g/mol, XLogP of 7.21, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluorophenyl)-3-(oxan-2-yloxy)pent-1-en-4-ynyl]-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-en-1-ol is sourced from PubChem (CID 70615563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).