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

C24H42O5 — CID 57054765

IUPACpropan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-methoxycyclopentyl]hept-2-enoate
SMILESCO[C@@H]1C[C@H](O)C(CCCCC=CC(=O)OC(C)C)[C@H]1C=CCCCCCCO
InChIInChI=1S/C24H42O5/c1-19(2)29-24(27)16-12-8-7-10-14-20-21(23(28-3)18-22(20)26)15-11-6-4-5-9-13-17-25/h11-12,15-16,19-23,25-26H,4-10,13-14,17-18H2,1-3H3/t20?,21-,22+,23-/m1/s1
InChIKeyFPRAEJIEQHKNEL-WVUPVLJSSA-N
MW410.60 g/mol
LogP4.57
Rot. Bonds15

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

propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-methoxycyclopentyl]hept-2-enoate (PubChem CID 57054765) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-methoxycyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-methoxycyclopentyl]hept-2-enoate
PubChem CID57054765
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Namepropan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-methoxycyclopentyl]hept-2-enoate
SMILESCO[C@@H]1C[C@H](O)C(CCCCC=CC(=O)OC(C)C)[C@H]1C=CCCCCCCO
InChIInChI=1S/C24H42O5/c1-19(2)29-24(27)16-12-8-7-10-14-20-21(23(28-3)18-22(20)26)15-11-6-4-5-9-13-17-25/h11-12,15-16,19-23,25-26H,4-10,13-14,17-18H2,1-3H3/t20?,21-,22+,23-/m1/s1
InChIKeyFPRAEJIEQHKNEL-WVUPVLJSSA-N
XLogP4.57
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.57
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'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-methoxycyclopentyl]hept-2-enoate?
The IUPAC name of propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-methoxycyclopentyl]hept-2-enoate (CID 57054765) is propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-methoxycyclopentyl]hept-2-enoate.
What is the SMILES notation for propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-methoxycyclopentyl]hept-2-enoate?
The canonical SMILES for propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-methoxycyclopentyl]hept-2-enoate is CO[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-methoxycyclopentyl]hept-2-enoate?
The InChIKey is FPRAEJIEQHKNEL-WVUPVLJSSA-N. The full InChI is InChI=1S/C24H42O5/c1-19(2)29-24(27)16-12-8-7-10-14-20-21(23(28-3)18-22(20)26)15-11-6-4-5-9-13-17-25/h11-12,15-16,19-23,25-26H,4-10,13-14,17-18H2,1-3H3/t20?,21-,22+,23-/m1/s1.
What are the key properties of propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-methoxycyclopentyl]hept-2-enoate?
propan-2-yl 7-[(2R,3R,5S)-5-hydroxy-2-(8-hydroxyoct-1-enyl)-3-methoxycyclopentyl]hept-2-enoate has a molecular weight of 410.60 g/mol, XLogP of 4.57, 15 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-methoxycyclopentyl]hept-2-enoate is sourced from PubChem (CID 57054765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).