methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate

C25H40O5 — CID 54099508

IUPACmethyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
SMILESC=CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)OC)CCCCCC
InChIInChI=1S/C25H40O5/c1-4-6-7-11-18-25(29,5-2)19-12-13-20-16-17-22(26)21(20)14-9-8-10-15-23(27)24(28)30-3/h5,8-9,12-13,20-21,23,27,29H,2,4,6-7,10-11,14-19H2,1,3H3/t20-,21+,23?,25?/m0/s1
InChIKeyMZOGVQZIUVXGQR-VRZXPUNVSA-N
MW420.59 g/mol
LogP4.68
Rot. Bonds15

About methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate

methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate (PubChem CID 54099508) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
PubChem CID54099508
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Namemethyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
SMILESC=CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)OC)CCCCCC
InChIInChI=1S/C25H40O5/c1-4-6-7-11-18-25(29,5-2)19-12-13-20-16-17-22(26)21(20)14-9-8-10-15-23(27)24(28)30-3/h5,8-9,12-13,20-21,23,27,29H,2,4,6-7,10-11,14-19H2,1,3H3/t20-,21+,23?,25?/m0/s1
InChIKeyMZOGVQZIUVXGQR-VRZXPUNVSA-N
XLogP4.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.68
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'}

Analyze methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-2-hydroxy-7-[(1R,2R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 70629103
2-acetyloxy-7-[(1R,2R)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoic acid
CID 54384739
trans-(2R,3R)-3-(4-ethenyl-4,9-dihydroxynon-1-enyl)-2-(7-hydroxyhept-2-enyl)cyclopentan-1-one
CID 57136006
methyl 7-[(1R,2R)-2-[(4R)-4-(1-fluoroethenyl)oct-1-enyl]-5-oxocyclopentyl]-2-hydroxyhept-5-enoate
CID 57203574
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoic acid
CID 54335049
2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57209717
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
trans-(2R,3R)-2-hept-2-enyl-3-[4-hydroxy-4-(hydroxymethyl)octa-1,5-dienyl]cyclopentan-1-one
CID 57322756
ethyl 7-[(1R,2R)-2-(4-ethynyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 54447096
methyl 2,2-dihydroxy-7-[(1R,2R)-2-[(4S)-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 57226426
7-[(1R,2R)-2-(4-cyclopropyl-4-hydroxyoct-1-enyl)-5-oxocyclopentyl]-2-(2-hydroxyethylsulfanyl)hept-5-enoic acid
CID 56992885
(E)-6-[2-[(E)-3-hydroxynon-1-enyl]-5-oxocyclopentyl]hex-4-enoic acid
CID 21403780

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate (CID 54099508) is methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate is C=CC(O)(CC=C[C@H]1CCC(=O)[C@@H]1CC=CCCC(O)C(=O)OC)CCCCCC.
What is the InChIKey of methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate?
The InChIKey is MZOGVQZIUVXGQR-VRZXPUNVSA-N. The full InChI is InChI=1S/C25H40O5/c1-4-6-7-11-18-25(29,5-2)19-12-13-20-16-17-22(26)21(20)14-9-8-10-15-23(27)24(28)30-3/h5,8-9,12-13,20-21,23,27,29H,2,4,6-7,10-11,14-19H2,1,3H3/t20-,21+,23?,25?/m0/s1.
What are the key properties of methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate?
methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate has a molecular weight of 420.59 g/mol, XLogP of 4.68, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R)-2-(4-ethenyl-4-hydroxydec-1-enyl)-5-oxocyclopentyl]-2-hydroxyhept-5-enoate is sourced from PubChem (CID 54099508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).