[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate

C25H28O5S — CID 142038288

IUPAC[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate
SMILESC=C1CC2COC(=O)C2(Cc2ccc(OS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)C1
InChIInChI=1S/C25H28O5S/c1-17-13-20-16-29-23(26)25(20,14-17)15-18-5-9-21(10-6-18)30-31(27,28)22-11-7-19(8-12-22)24(2,3)4/h5-12,20H,1,13-16H2,2-4H3
InChIKeyUGQAWPLWICTKRW-UHFFFAOYSA-N
MW440.56 g/mol
LogP4.80
Rot. Bonds5

About [4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate

[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate (PubChem CID 142038288) has the molecular formula C25H28O5S and a molecular weight of 440.56 g/mol. Its IUPAC name is [4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate
PubChem CID142038288
Molecular FormulaC25H28O5S
Molecular Weight440.56 g/mol
Exact Mass440.17
IUPAC Name[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate
SMILESC=C1CC2COC(=O)C2(Cc2ccc(OS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)C1
InChIInChI=1S/C25H28O5S/c1-17-13-20-16-29-23(26)25(20,14-17)15-18-5-9-21(10-6-18)30-31(27,28)22-11-7-19(8-12-22)24(2,3)4/h5-12,20H,1,13-16H2,2-4H3
InChIKeyUGQAWPLWICTKRW-UHFFFAOYSA-N
XLogP4.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid
CID 18416985
2,2-dimethyl-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]propanamide
CID 23392245
1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 142037964
4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide
CID 23392352
ethyl 6-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]naphthalene-2-carboxylate
CID 23392492
2-(dimethylamino)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
CID 142038050
2-(3,5-dimethoxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
CID 23392254
3a-[[3-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 142038273
4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide
CID 23392361
2-chloro-4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]benzoic acid
CID 23392297
3a-[[3-(3-methylbutoxy)phenyl]methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
CID 23392211
1-(4-bromophenyl)-3-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]thiourea
CID 142038015

Frequently Asked Questions

What is the IUPAC name of [4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate?
The IUPAC name of [4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate (CID 142038288) is [4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate.
What is the SMILES notation for [4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate?
The canonical SMILES for [4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate is C=C1CC2COC(=O)C2(Cc2ccc(OS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)C1.
What is the InChIKey of [4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate?
The InChIKey is UGQAWPLWICTKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5S/c1-17-13-20-16-29-23(26)25(20,14-17)15-18-5-9-21(10-6-18)30-31(27,28)22-11-7-19(8-12-22)24(2,3)4/h5-12,20H,1,13-16H2,2-4H3.
What are the key properties of [4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate?
[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate has a molecular weight of 440.56 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 142038288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).