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

C27H36ClNO4 — CID 59741081

IUPAC4-[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
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1CC(NCc1ccccc1Cl)C1=CCOC1=O
InChIInChI=1S/C27H36ClNO4/c1-17-8-9-23-26(2,12-10-24(31)27(23,3)16-30)20(17)14-22(19-11-13-33-25(19)32)29-15-18-6-4-5-7-21(18)28/h4-7,11,20,22-24,29-31H,1,8-10,12-16H2,2-3H3/t20?,22?,23?,24-,26-,27+/m1/s1
InChIKeySXRHSXKAJOTKGS-ITOBKQNVSA-N
MW474.04 g/mol
LogP4.41
Rot. Bonds7

About 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

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 (PubChem CID 59741081) has the molecular formula C27H36ClNO4 and a molecular weight of 474.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID59741081
Molecular FormulaC27H36ClNO4
Molecular Weight474.04 g/mol
Exact Mass473.23
IUPAC Name4-[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
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1CC(NCc1ccccc1Cl)C1=CCOC1=O
InChIInChI=1S/C27H36ClNO4/c1-17-8-9-23-26(2,12-10-24(31)27(23,3)16-30)20(17)14-22(19-11-13-33-25(19)32)29-15-18-6-4-5-7-21(18)28/h4-7,11,20,22-24,29-31H,1,8-10,12-16H2,2-3H3/t20?,22?,23?,24-,26-,27+/m1/s1
InChIKeySXRHSXKAJOTKGS-ITOBKQNVSA-N
XLogP4.41
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.04
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1CC(NCc1ccccc1Cl)C1=CCOC1=O.
What is the InChIKey of 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?
The InChIKey is SXRHSXKAJOTKGS-ITOBKQNVSA-N. The full InChI is InChI=1S/C27H36ClNO4/c1-17-8-9-23-26(2,12-10-24(31)27(23,3)16-30)20(17)14-22(19-11-13-33-25(19)32)29-15-18-6-4-5-7-21(18)28/h4-7,11,20,22-24,29-31H,1,8-10,12-16H2,2-3H3/t20?,22?,23?,24-,26-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 474.04 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59741081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).