1-[(7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(1,3-dioxan-2-yl)pentan-1-one

C19H31NO5S — CID 134972448

About 1-[(7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(1,3-dioxan-2-yl)pentan-1-one

1-[(7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(1,3-dioxan-2-yl)pentan-1-one (PubChem CID 134972448) has the molecular formula C19H31NO5S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-[(7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(1,3-dioxan-2-yl)pentan-1-one.

Molecular Properties

• Compound Name: 1-[(7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(1,3-dioxan-2-yl)pentan-1-one
• PubChem CID: 134972448
• Molecular Formula: C19H31NO5S
• Molecular Weight: 385.53 g/mol
• Exact Mass: 385.19
• IUPAC Name: 1-[(7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(1,3-dioxan-2-yl)pentan-1-one
• SMILES: CC1(C)[C@@H]2CCC13CS(=O)(=O)N(C(=O)CCCCC1OCCCO1)C3C2
• InChI: InChI=1S/C19H31NO5S/c1-18(2)14-8-9-19(18)13-26(22,23)20(15(19)12-14)16(21)6-3-4-7-17-24-10-5-11-25-17/h14-15,17H,3-13H2,1-2H3/t14-,15?,19?/m1/s1
• InChIKey: VENZHZOQLRXKJC-TZGCNFNXSA-N
• XLogP: 2.68
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.53
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(1,3-dioxan-2-yl)pentan-1-one?

The IUPAC name of 1-[(7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(1,3-dioxan-2-yl)pentan-1-one (CID 134972448) is 1-[(7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(1,3-dioxan-2-yl)pentan-1-one.

What is the SMILES notation for 1-[(7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(1,3-dioxan-2-yl)pentan-1-one?

The canonical SMILES for 1-[(7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(1,3-dioxan-2-yl)pentan-1-one is CC1(C)[C@@H]2CCC13CS(=O)(=O)N(C(=O)CCCCC1OCCCO1)C3C2.

What is the InChIKey of 1-[(7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(1,3-dioxan-2-yl)pentan-1-one?

The InChIKey is VENZHZOQLRXKJC-TZGCNFNXSA-N. The full InChI is InChI=1S/C19H31NO5S/c1-18(2)14-8-9-19(18)13-26(22,23)20(15(19)12-14)16(21)6-3-4-7-17-24-10-5-11-25-17/h14-15,17H,3-13H2,1-2H3/t14-,15?,19?/m1/s1.

What are the key properties of 1-[(7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(1,3-dioxan-2-yl)pentan-1-one?

1-[(7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(1,3-dioxan-2-yl)pentan-1-one has a molecular weight of 385.53 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-5-(1,3-dioxan-2-yl)pentan-1-one is sourced from PubChem (CID 134972448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).