(1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide

C26H33NO4S — CID 164616182

IUPAC(1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)C(=O)NCCc2cccs2)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C26H33NO4S/c1-17-6-9-21-25(2,20(17)8-7-18-12-15-31-23(18)29)13-10-22(28)26(21,3)24(30)27-14-11-19-5-4-16-32-19/h4-5,7-8,12,16,20-22,28H,1,6,9-11,13-15H2,2-3H3,(H,27,30)/b8-7+/t20-,21+,22-,25+,26+/m1/s1
InChIKeyGESYZRCGMMWYHY-AAQQYLJGSA-N
MW455.62 g/mol
LogP4.20
Rot. Bonds6

About (1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide

(1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide (PubChem CID 164616182) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is (1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
PubChem CID164616182
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Name(1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
SMILESC=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)C(=O)NCCc2cccs2)[C@@H]1/C=C/C1=CCOC1=O
InChIInChI=1S/C26H33NO4S/c1-17-6-9-21-25(2,20(17)8-7-18-12-15-31-23(18)29)13-10-22(28)26(21,3)24(30)27-14-11-19-5-4-16-32-19/h4-5,7-8,12,16,20-22,28H,1,6,9-11,13-15H2,2-3H3,(H,27,30)/b8-7+/t20-,21+,22-,25+,26+/m1/s1
InChIKeyGESYZRCGMMWYHY-AAQQYLJGSA-N
XLogP4.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide with MolForge

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Related Compounds

4-[(E)-2-[(1R,4aS,5R,6R,8aR)-5-[[(4-bromophenyl)methylamino]methyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 164611508
4-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 16733738
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-5-[[(3,4-dihydroxyphenyl)methylamino]methyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 164621452
4-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate
CID 132535032
4-[2-(3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl)ethenyl]-2H-furan-5-one
CID 78123649
2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 71712587
potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate
CID 163331249
4-[(E)-2-[(1S,2S,4aR,5R,6R,8aR)-2,6-dihydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 102261274
2,2-dichloro-1-methyl-N-(2-thiophen-2-ylethyl)cyclopropane-1-carboxamide
CID 42910761
15-methyl-N-(2-thiophen-2-ylethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596257
(4S)-3-[(E)-2-[(4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-4-hydroxyoxolan-2-one
CID 45358107
4-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]furan-3-one
CID 163095682

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide?
The IUPAC name of (1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide (CID 164616182) is (1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide.
What is the SMILES notation for (1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide?
The canonical SMILES for (1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide is C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)C(=O)NCCc2cccs2)[C@@H]1/C=C/C1=CCOC1=O.
What is the InChIKey of (1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide?
The InChIKey is GESYZRCGMMWYHY-AAQQYLJGSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-17-6-9-21-25(2,20(17)8-7-18-12-15-31-23(18)29)13-10-22(28)26(21,3)24(30)27-14-11-19-5-4-16-32-19/h4-5,7-8,12,16,20-22,28H,1,6,9-11,13-15H2,2-3H3,(H,27,30)/b8-7+/t20-,21+,22-,25+,26+/m1/s1.
What are the key properties of (1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide?
(1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide has a molecular weight of 455.62 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide is sourced from PubChem (CID 164616182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).