4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one

C26H33NO4S — CID 71721865

IUPAC4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one
SMILESC=C1CCC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)C1/C=C(\Sc1ccccc1N)C1=CCOC1=O
InChIInChI=1S/C26H33NO4S/c1-16-8-9-22-25(2,12-10-23(29)26(22,3)15-28)18(16)14-21(17-11-13-31-24(17)30)32-20-7-5-4-6-19(20)27/h4-7,11,14,18,22-23,28-29H,1,8-10,12-13,15,27H2,2-3H3/b21-14-/t18?,22?,23-,25+,26-/m0/s1
InChIKeyYRQMTBWJTGZSII-SQGKDGJISA-N
MW455.62 g/mol
LogP4.47
Rot. Bonds5

About 4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one

4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one (PubChem CID 71721865) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is 4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one
PubChem CID71721865
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Name4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one
SMILESC=C1CCC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)C1/C=C(\Sc1ccccc1N)C1=CCOC1=O
InChIInChI=1S/C26H33NO4S/c1-16-8-9-22-25(2,12-10-23(29)26(22,3)15-28)18(16)14-21(17-11-13-31-24(17)30)32-20-7-5-4-6-19(20)27/h4-7,11,14,18,22-23,28-29H,1,8-10,12-13,15,27H2,2-3H3/b21-14-/t18?,22?,23-,25+,26-/m0/s1
InChIKeyYRQMTBWJTGZSII-SQGKDGJISA-N
XLogP4.47
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-2-[(1R,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 24957529
4-[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-anilinoethyl]-2H-furan-5-one
CID 59070366
(1R)-2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid
CID 162817985
(1R)-2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethanesulfonic acid
CID 101261606
4-[1-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 118122345
4-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-methoxyethylamino)ethyl]-2H-furan-5-one
CID 59741111
methyl 2-[[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]amino]propanoate
CID 59070391
(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-[(E)-2-[(1R,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]-2-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]-2H-furan-5-one
CID 12000062
4-[1-(3,4-dimethoxyanilino)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 20592887
4-[2-[(5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-[(2-chlorophenyl)methylamino]ethyl]-2H-furan-5-one
CID 59741081
[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 4-methylbenzoate
CID 73345217

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one?
The IUPAC name of 4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one (CID 71721865) is 4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one.
What is the SMILES notation for 4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one?
The canonical SMILES for 4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one is C=C1CCC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)C1/C=C(\Sc1ccccc1N)C1=CCOC1=O.
What is the InChIKey of 4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one?
The InChIKey is YRQMTBWJTGZSII-SQGKDGJISA-N. The full InChI is InChI=1S/C26H33NO4S/c1-16-8-9-22-25(2,12-10-23(29)26(22,3)15-28)18(16)14-21(17-11-13-31-24(17)30)32-20-7-5-4-6-19(20)27/h4-7,11,14,18,22-23,28-29H,1,8-10,12-13,15,27H2,2-3H3/b21-14-/t18?,22?,23-,25+,26-/m0/s1.
What are the key properties of 4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one?
4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one has a molecular weight of 455.62 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[(5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(2-aminophenyl)sulfanylethenyl]-2H-furan-5-one is sourced from PubChem (CID 71721865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).