methyl (7Z)-7-[3-(benzenesulfonyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate

C27H30O6S — CID 22844283

IUPACmethyl (7Z)-7-[3-(benzenesulfonyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate
SMILESCOC(=O)CCCC#C/C=C1\C(=O)C(S(=O)(=O)c2ccccc2)=CC1/C=C/C(O)C1CCCC1
InChIInChI=1S/C27H30O6S/c1-33-26(29)16-8-3-2-7-15-23-21(17-18-24(28)20-11-9-10-12-20)19-25(27(23)30)34(31,32)22-13-5-4-6-14-22/h4-6,13-15,17-21,24,28H,3,8-12,16H2,1H3/b18-17+,23-15-
InChIKeyJIEJTMVLLLNQFP-RSCJRSGGSA-N
MW482.60 g/mol
LogP3.92
Rot. Bonds8

About methyl (7Z)-7-[3-(benzenesulfonyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate

methyl (7Z)-7-[3-(benzenesulfonyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate (PubChem CID 22844283) has the molecular formula C27H30O6S and a molecular weight of 482.60 g/mol. Its IUPAC name is methyl (7Z)-7-[3-(benzenesulfonyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate.

Molecular Properties

Compound Namemethyl (7Z)-7-[3-(benzenesulfonyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate
PubChem CID22844283
Molecular FormulaC27H30O6S
Molecular Weight482.60 g/mol
Exact Mass482.18
IUPAC Namemethyl (7Z)-7-[3-(benzenesulfonyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate
SMILESCOC(=O)CCCC#C/C=C1\C(=O)C(S(=O)(=O)c2ccccc2)=CC1/C=C/C(O)C1CCCC1
InChIInChI=1S/C27H30O6S/c1-33-26(29)16-8-3-2-7-15-23-21(17-18-24(28)20-11-9-10-12-20)19-25(27(23)30)34(31,32)22-13-5-4-6-14-22/h4-6,13-15,17-21,24,28H,3,8-12,16H2,1H3/b18-17+,23-15-
InChIKeyJIEJTMVLLLNQFP-RSCJRSGGSA-N
XLogP3.92
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.92
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (7Z)-7-[3-(benzenesulfonyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate?
The IUPAC name of methyl (7Z)-7-[3-(benzenesulfonyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate (CID 22844283) is methyl (7Z)-7-[3-(benzenesulfonyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate.
What is the SMILES notation for methyl (7Z)-7-[3-(benzenesulfonyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate?
The canonical SMILES for methyl (7Z)-7-[3-(benzenesulfonyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate is COC(=O)CCCC#C/C=C1\C(=O)C(S(=O)(=O)c2ccccc2)=CC1/C=C/C(O)C1CCCC1.
What is the InChIKey of methyl (7Z)-7-[3-(benzenesulfonyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate?
The InChIKey is JIEJTMVLLLNQFP-RSCJRSGGSA-N. The full InChI is InChI=1S/C27H30O6S/c1-33-26(29)16-8-3-2-7-15-23-21(17-18-24(28)20-11-9-10-12-20)19-25(27(23)30)34(31,32)22-13-5-4-6-14-22/h4-6,13-15,17-21,24,28H,3,8-12,16H2,1H3/b18-17+,23-15-.
What are the key properties of methyl (7Z)-7-[3-(benzenesulfonyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate?
methyl (7Z)-7-[3-(benzenesulfonyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate has a molecular weight of 482.60 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7Z)-7-[3-(benzenesulfonyl)-5-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-2-oxocyclopent-3-en-1-ylidene]hept-5-ynoate is sourced from PubChem (CID 22844283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).