methyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate

C20H36O5 — CID 134878905

IUPACmethyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate
SMILESCCCCC[C@H](O)/C=C/[C@@H](CO)[C@H](CO)C/C=C\CCCC(=O)OC
InChIInChI=1S/C20H36O5/c1-3-4-7-11-19(23)14-13-18(16-22)17(15-21)10-8-5-6-9-12-20(24)25-2/h5,8,13-14,17-19,21-23H,3-4,6-7,9-12,15-16H2,1-2H3/b8-5-,14-13+/t17-,18-,19-/m0/s1
InChIKeyBMUMDPPDOMIDEQ-QNUMDXCLSA-N
MW356.50 g/mol
LogP2.99
Rot. Bonds15

About methyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate

methyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate (PubChem CID 134878905) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is methyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate.

Molecular Properties

Compound Namemethyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate
PubChem CID134878905
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Namemethyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate
SMILESCCCCC[C@H](O)/C=C/[C@@H](CO)[C@H](CO)C/C=C\CCCC(=O)OC
InChIInChI=1S/C20H36O5/c1-3-4-7-11-19(23)14-13-18(16-22)17(15-21)10-8-5-6-9-12-20(24)25-2/h5,8,13-14,17-19,21-23H,3-4,6-7,9-12,15-16H2,1-2H3/b8-5-,14-13+/t17-,18-,19-/m0/s1
InChIKeyBMUMDPPDOMIDEQ-QNUMDXCLSA-N
XLogP2.99
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 52.99
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 (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate with MolForge

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Related Compounds

Dinoprost
CID 5280363
Pga2
CID 5280880
11-Epiprostaglandin F2alpha
CID 5280886
Pgj2
CID 5280884
8-Epi-prostaglandin F2alpha
CID 5282263
Prostaglandin F2alpha methyl ester
CID 5283102
PGF2beta
CID 5280506
5-trans-PGF2alpha
CID 5283078
PGF3alpha
CID 5280940
8-Isoprostaglandin A2
CID 35020890
(E,Z)-(1R,2R,3R,5S)-7-(3,5-Dihydroxy-2-((3S)-(3-hydroxy-1-octenyl))cyclopentyl)-5-heptenoic acid
CID 5353586
Prostaglandin F2 isopropyl ester
CID 5283077

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate?
The IUPAC name of methyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate (CID 134878905) is methyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate.
What is the SMILES notation for methyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate?
The canonical SMILES for methyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate is CCCCC[C@H](O)/C=C/[C@@H](CO)[C@H](CO)C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate?
The InChIKey is BMUMDPPDOMIDEQ-QNUMDXCLSA-N. The full InChI is InChI=1S/C20H36O5/c1-3-4-7-11-19(23)14-13-18(16-22)17(15-21)10-8-5-6-9-12-20(24)25-2/h5,8,13-14,17-19,21-23H,3-4,6-7,9-12,15-16H2,1-2H3/b8-5-,14-13+/t17-,18-,19-/m0/s1.
What are the key properties of methyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate?
methyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate has a molecular weight of 356.50 g/mol, XLogP of 2.99, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8R,9R,10E,12S)-12-hydroxy-8,9-bis(hydroxymethyl)heptadeca-5,10-dienoate is sourced from PubChem (CID 134878905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).