methyl 7-[5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate

C30H38O5S — CID 139682306

IUPACmethyl 7-[5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
SMILESCOC(=O)CCCC#CC(O)C1C(=O)C(SCCCc2ccccc2)=CC1C=CC(O)C1CCCC1
InChIInChI=1S/C30H38O5S/c1-35-28(33)17-7-3-6-16-26(32)29-24(18-19-25(31)23-14-8-9-15-23)21-27(30(29)34)36-20-10-13-22-11-4-2-5-12-22/h2,4-5,11-12,18-19,21,23-26,29,31-32H,3,7-10,13-15,17,20H2,1H3
InChIKeyHRJAYDYSWICTQQ-UHFFFAOYSA-N
MW510.70 g/mol
LogP4.87
Rot. Bonds12

About methyl 7-[5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate

methyl 7-[5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate (PubChem CID 139682306) has the molecular formula C30H38O5S and a molecular weight of 510.70 g/mol. Its IUPAC name is methyl 7-[5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate.

Molecular Properties

Compound Namemethyl 7-[5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
PubChem CID139682306
Molecular FormulaC30H38O5S
Molecular Weight510.70 g/mol
Exact Mass510.24
IUPAC Namemethyl 7-[5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
SMILESCOC(=O)CCCC#CC(O)C1C(=O)C(SCCCc2ccccc2)=CC1C=CC(O)C1CCCC1
InChIInChI=1S/C30H38O5S/c1-35-28(33)17-7-3-6-16-26(32)29-24(18-19-25(31)23-14-8-9-15-23)21-27(30(29)34)36-20-10-13-22-11-4-2-5-12-22/h2,4-5,11-12,18-19,21,23-26,29,31-32H,3,7-10,13-15,17,20H2,1H3
InChIKeyHRJAYDYSWICTQQ-UHFFFAOYSA-N
XLogP4.87
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.70
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate with MolForge

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Related Compounds

methyl 2-[3-[(1R,2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
CID 11632887
methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-ylidene]hept-5-ynoate
CID 15728560
methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]hept-5-ynoate
CID 15728561
methyl (11R,12S,13E,15S,17R)-9-phenethyl-11,15-dihydroxy-17,20-dimethyl-7-thiaprosta-8,13-dienoate
CID 15867809
methyl 7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-phenylsulfanylcyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
CID 19897130
2-[(4Z)-3-benzyl-3-hydroxy-4-(10-methoxydecylidene)-5-oxocyclopenten-1-yl]sulfanylethyl acetate
CID 19897142
[2-(Acetyloxymethyl)-6-hydroxy-6-[2-hydroxy-2-non-6-ynyl-5-oxo-4-(2-phenylethylsulfanyl)cyclopent-3-en-1-yl]hexyl] acetate
CID 19897187
2-[3-Benzyl-3-hydroxy-4-(1-hydroxy-10-methoxydecyl)-5-oxocyclopenten-1-yl]sulfanylethyl acetate
CID 19897194
methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfinyl)cyclopent-3-en-1-ylidene]hept-5-ynoate
CID 22844271
methyl (7Z)-7-[5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxo-3-(3-phenylpropylsulfonyl)cyclopent-3-en-1-ylidene]hept-5-ynoate
CID 22844272
methyl (7Z)-7-[3-(benzenesulfinyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate
CID 22844282
methyl (7Z)-7-[3-(benzenesulfonyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate
CID 22844283

Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?
The IUPAC name of methyl 7-[5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate (CID 139682306) is methyl 7-[5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate.
What is the SMILES notation for methyl 7-[5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?
The canonical SMILES for methyl 7-[5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate is COC(=O)CCCC#CC(O)C1C(=O)C(SCCCc2ccccc2)=CC1C=CC(O)C1CCCC1.
What is the InChIKey of methyl 7-[5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?
The InChIKey is HRJAYDYSWICTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O5S/c1-35-28(33)17-7-3-6-16-26(32)29-24(18-19-25(31)23-14-8-9-15-23)21-27(30(29)34)36-20-10-13-22-11-4-2-5-12-22/h2,4-5,11-12,18-19,21,23-26,29,31-32H,3,7-10,13-15,17,20H2,1H3.
What are the key properties of methyl 7-[5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?
methyl 7-[5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate has a molecular weight of 510.70 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[5-(3-cyclopentyl-3-hydroxyprop-1-enyl)-2-oxo-3-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate is sourced from PubChem (CID 139682306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).