(2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one

C18H29NO4S — CID 154029677

About (2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one

(2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one (PubChem CID 154029677) has the molecular formula C18H29NO4S and a molecular weight of 355.50 g/mol. Its IUPAC name is (2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one.

Molecular Properties

• Compound Name: (2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one
• PubChem CID: 154029677
• Molecular Formula: C18H29NO4S
• Molecular Weight: 355.50 g/mol
• Exact Mass: 355.18
• IUPAC Name: (2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one
• SMILES: C=CCC[C@@H](O)[C@@H](C)C(=O)N1C2CC3CC[C@@]2(CS1(=O)=O)C3(C)C
• InChI: InChI=1S/C18H29NO4S/c1-5-6-7-14(20)12(2)16(21)19-15-10-13-8-9-18(15,17(13,3)4)11-24(19,22)23/h5,12-15,20H,1,6-11H2,2-4H3/t12-,13?,14-,15?,18+/m1/s1
• InChIKey: BPECLRNMLRCQKC-PODHHMTLSA-N
• XLogP: 2.32
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.50
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one?

The IUPAC name of (2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one (CID 154029677) is (2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one.

What is the SMILES notation for (2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one?

The canonical SMILES for (2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one is C=CCC[C@@H](O)[C@@H](C)C(=O)N1C2CC3CC[C@@]2(CS1(=O)=O)C3(C)C.

What is the InChIKey of (2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one?

The InChIKey is BPECLRNMLRCQKC-PODHHMTLSA-N. The full InChI is InChI=1S/C18H29NO4S/c1-5-6-7-14(20)12(2)16(21)19-15-10-13-8-9-18(15,17(13,3)4)11-24(19,22)23/h5,12-15,20H,1,6-11H2,2-4H3/t12-,13?,14-,15?,18+/m1/s1.

What are the key properties of (2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one?

(2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one has a molecular weight of 355.50 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one is sourced from PubChem (CID 154029677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).