propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate

C26H46O5 — CID 57159943

IUPACpropan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate
SMILESCCCO[C@@H]1C[C@H](O)C(CCCCC=CC(=O)OC(C)C)[C@H]1C=CCCCCCCO
InChIInChI=1S/C26H46O5/c1-4-19-30-25-20-24(28)22(23(25)16-12-7-5-6-10-14-18-27)15-11-8-9-13-17-26(29)31-21(2)3/h12-13,16-17,21-25,27-28H,4-11,14-15,18-20H2,1-3H3/t22?,23-,24+,25-/m1/s1
InChIKeyCCBCGTHQYCAFHA-AAZCMCCISA-N
MW438.65 g/mol
LogP5.35
Rot. Bonds17

About propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate

propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate (PubChem CID 57159943) has the molecular formula C26H46O5 and a molecular weight of 438.65 g/mol. Its IUPAC name is propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate
PubChem CID57159943
Molecular FormulaC26H46O5
Molecular Weight438.65 g/mol
Exact Mass438.33
IUPAC Namepropan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate
SMILESCCCO[C@@H]1C[C@H](O)C(CCCCC=CC(=O)OC(C)C)[C@H]1C=CCCCCCCO
InChIInChI=1S/C26H46O5/c1-4-19-30-25-20-24(28)22(23(25)16-12-7-5-6-10-14-18-27)15-11-8-9-13-17-26(29)31-21(2)3/h12-13,16-17,21-25,27-28H,4-11,14-15,18-20H2,1-3H3/t22?,23-,24+,25-/m1/s1
InChIKeyCCBCGTHQYCAFHA-AAZCMCCISA-N
XLogP5.35
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate?
The IUPAC name of propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate (CID 57159943) is propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate.
What is the SMILES notation for propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate?
The canonical SMILES for propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate is CCCO[C@@H]1C[C@H](O)C(CCCCC=CC(=O)OC(C)C)[C@H]1C=CCCCCCCO.
What is the InChIKey of propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate?
The InChIKey is CCBCGTHQYCAFHA-AAZCMCCISA-N. The full InChI is InChI=1S/C26H46O5/c1-4-19-30-25-20-24(28)22(23(25)16-12-7-5-6-10-14-18-27)15-11-8-9-13-17-26(29)31-21(2)3/h12-13,16-17,21-25,27-28H,4-11,14-15,18-20H2,1-3H3/t22?,23-,24+,25-/m1/s1.
What are the key properties of propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate?
propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate has a molecular weight of 438.65 g/mol, XLogP of 5.35, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-propoxycyclopentyl]hept-2-enoate is sourced from PubChem (CID 57159943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).