10-hydroxy-N-methoxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxamide

C23H33NO5S — CID 75987024

About 10-hydroxy-N-methoxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxamide

10-hydroxy-N-methoxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxamide (PubChem CID 75987024) has the molecular formula C23H33NO5S and a molecular weight of 435.59 g/mol. Its IUPAC name is 10-hydroxy-N-methoxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxamide.

Molecular Properties

• Compound Name: 10-hydroxy-N-methoxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxamide
• PubChem CID: 75987024
• Molecular Formula: C23H33NO5S
• Molecular Weight: 435.59 g/mol
• Exact Mass: 435.21
• IUPAC Name: 10-hydroxy-N-methoxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxamide
• SMILES: CONC(=O)c1cc(O)c2c(c1)S(=O)(=O)CC1C2(C)CCC2C(C)(C)CCCC21C
• InChI: InChI=1S/C23H33NO5S/c1-21(2)8-6-9-22(3)17(21)7-10-23(4)18(22)13-30(27,28)16-12-14(20(26)24-29-5)11-15(25)19(16)23/h11-12,17-18,25H,6-10,13H2,1-5H3,(H,24,26)
• InChIKey: WLLLZCXNTJPKCH-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.59
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-N-methoxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxamide?

The IUPAC name of 10-hydroxy-N-methoxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxamide (CID 75987024) is 10-hydroxy-N-methoxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxamide.

What is the SMILES notation for 10-hydroxy-N-methoxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxamide?

The canonical SMILES for 10-hydroxy-N-methoxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxamide is CONC(=O)c1cc(O)c2c(c1)S(=O)(=O)CC1C2(C)CCC2C(C)(C)CCCC21C.

What is the InChIKey of 10-hydroxy-N-methoxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxamide?

The InChIKey is WLLLZCXNTJPKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO5S/c1-21(2)8-6-9-22(3)17(21)7-10-23(4)18(22)13-30(27,28)16-12-14(20(26)24-29-5)11-15(25)19(16)23/h11-12,17-18,25H,6-10,13H2,1-5H3,(H,24,26).

What are the key properties of 10-hydroxy-N-methoxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxamide?

10-hydroxy-N-methoxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-hydroxy-N-methoxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-8-carboxamide is sourced from PubChem (CID 75987024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).