methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hepta-4,5-dienoate

C22H36O5 — CID 6436031

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IUPACmethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hepta-4,5-dienoate
SMILESCCCCC[C@@](C)(O)/C=C/[C@@H]1[C@@H](CC=C=CCCC(=O)OC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H36O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h7-8,13,15,17-20,23-24,26H,4-5,9-12,14,16H2,1-3H3/b15-13+/t6?,17-,18-,19+,20-,22-/m1/s1
InChIKeyGNIYHUSSKSFYBD-MFZPGRHISA-N
MW380.53 g/mol
LogP3.29
Rot. Bonds11

About methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hepta-4,5-dienoate

methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hepta-4,5-dienoate (PubChem CID 6436031) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hepta-4,5-dienoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hepta-4,5-dienoate
PubChem CID6436031
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hepta-4,5-dienoate
SMILESCCCCC[C@@](C)(O)/C=C/[C@@H]1[C@@H](CC=C=CCCC(=O)OC)[C@@H](O)C[C@H]1O
InChIInChI=1S/C22H36O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h7-8,13,15,17-20,23-24,26H,4-5,9-12,14,16H2,1-3H3/b15-13+/t6?,17-,18-,19+,20-,22-/m1/s1
InChIKeyGNIYHUSSKSFYBD-MFZPGRHISA-N
XLogP3.29
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hepta-4,5-dienoate with MolForge

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Launch Full Analysis

Related Compounds

Dinoprost
CID 5280363
Alprostadil
CID 5280723
6-Ketoprostaglandin F1 alpha
CID 5280888
13,14-dihydro-15-keto-PGF2alpha
CID 5283039
Carboprost Tromethamine
CID 5281074
Unoprostone
CID 5311236
Isopropyl Unoprostone
CID 5282175
11-Epiprostaglandin F2alpha
CID 5280886
PGF1alpha
CID 5280939
Prostaglandin F2alpha methyl ester
CID 5283102
15-keto-PGF2alpha
CID 5280887
Prostaglandin H2
CID 445049

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hepta-4,5-dienoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hepta-4,5-dienoate (CID 6436031) is methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hepta-4,5-dienoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hepta-4,5-dienoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hepta-4,5-dienoate is CCCCC[C@@](C)(O)/C=C/[C@@H]1[C@@H](CC=C=CCCC(=O)OC)[C@@H](O)C[C@H]1O.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hepta-4,5-dienoate?
The InChIKey is GNIYHUSSKSFYBD-MFZPGRHISA-N. The full InChI is InChI=1S/C22H36O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h7-8,13,15,17-20,23-24,26H,4-5,9-12,14,16H2,1-3H3/b15-13+/t6?,17-,18-,19+,20-,22-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hepta-4,5-dienoate?
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hepta-4,5-dienoate has a molecular weight of 380.53 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]hepta-4,5-dienoate is sourced from PubChem (CID 6436031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).