methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate

C24H38O5 — CID 70377546

IUPACmethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/CC1(O)CC2CCCCC21
InChIInChI=1S/C24H38O5/c1-29-23(27)13-5-3-2-4-10-18-19(22(26)15-21(18)25)11-8-14-24(28)16-17-9-6-7-12-20(17)24/h8,11,17-20,22,26,28H,2-7,9-10,12-16H2,1H3/b11-8+/t17?,18-,19-,20?,22-,24?/m1/s1
InChIKeyNMEJCCSUCPOHEF-UQPRJBNZSA-N
MW406.56 g/mol
LogP3.95
Rot. Bonds10

About methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate (PubChem CID 70377546) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate
PubChem CID70377546
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Namemethyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/CC1(O)CC2CCCCC21
InChIInChI=1S/C24H38O5/c1-29-23(27)13-5-3-2-4-10-18-19(22(26)15-21(18)25)11-8-14-24(28)16-17-9-6-7-12-20(17)24/h8,11,17-20,22,26,28H,2-7,9-10,12-16H2,1H3/b11-8+/t17?,18-,19-,20?,22-,24?/m1/s1
InChIKeyNMEJCCSUCPOHEF-UQPRJBNZSA-N
XLogP3.95
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.95
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,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(6-hydroxy-6-bicyclo[3.2.0]heptanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate
CID 70377539
methyl 7-[(1R,2S,3R)-3-hydroxy-2-(8-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoate
CID 70628523
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoate
CID 5311035
methyl 5-[3-hydroxy-5-oxo-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]pentanoate
CID 15928866
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
methyl 7-[3-hydroxy-2-(3-hydroxyhex-1-enyl)-5-oxocyclopentyl]heptanoate
CID 54463929
methyl 7-[(1R,2R,3R)-2-[(3R)-3-(3-ethyl-1-methylcyclobutyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
CID 54208341
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-[(E)-2-pentylsulfanylethenyl]cyclopentyl]heptanoate
CID 10451829
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate
CID 88825250
methyl 8-[(1S,2S,3R)-3-hydroxy-2-oct-1-ynyl-5-oxocyclopentyl]octanoate
CID 22791608

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate (CID 70377546) is methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/CC1(O)CC2CCCCC21.
What is the InChIKey of methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is NMEJCCSUCPOHEF-UQPRJBNZSA-N. The full InChI is InChI=1S/C24H38O5/c1-29-23(27)13-5-3-2-4-10-18-19(22(26)15-21(18)25)11-8-14-24(28)16-17-9-6-7-12-20(17)24/h8,11,17-20,22,26,28H,2-7,9-10,12-16H2,1H3/b11-8+/t17?,18-,19-,20?,22-,24?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 406.56 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-3-(7-hydroxy-7-bicyclo[4.2.0]octanyl)prop-1-enyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 70377546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).