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

C30H50N2O6S2 — CID 139077367

IUPAC1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C.CC(C)CC(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/2C15H25NO3S/c2*1-10(2)7-13(17)16-12-8-11-5-6-15(12,14(11,3)4)9-20(16,18)19/h2*10-12H,5-9H2,1-4H3/t2*11-,12-,15-/m00/s1
InChIKeyGHRJZATWRNBGSY-DZAVSLKRSA-N
MW598.87 g/mol
LogP4.80
Rot. Bonds4

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

1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one (PubChem CID 139077367) has the molecular formula C30H50N2O6S2 and a molecular weight of 598.87 g/mol. Its IUPAC name is 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one
PubChem CID139077367
Molecular FormulaC30H50N2O6S2
Molecular Weight598.87 g/mol
Exact Mass598.31
IUPAC Name1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C.CC(C)CC(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/2C15H25NO3S/c2*1-10(2)7-13(17)16-12-8-11-5-6-15(12,14(11,3)4)9-20(16,18)19/h2*10-12H,5-9H2,1-4H3/t2*11-,12-,15-/m00/s1
InChIKeyGHRJZATWRNBGSY-DZAVSLKRSA-N
XLogP4.80
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.87
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

(3S)-4,4,4-trichloro-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one
CID 11047713
(3S)-1-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxypentan-1-one
CID 102091390
(3R)-1-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylhexan-1-one
CID 99961952
1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
CID 24879638
1-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phosphorosoethanone
CID 71148886
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]butan-1-one
CID 15628396
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-4,4-dimethylheptane-1,5-dione
CID 90397135
(3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one
CID 10576357
(3R)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one
CID 10528389
(2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2,6-dimethylheptan-1-one
CID 135055244
(2S,3S)-N,N-dibenzyl-5-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2,3-dimethyl-5-oxopentanamide
CID 11455457
(3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione
CID 91460703

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one (CID 139077367) is 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C.CC(C)CC(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one?
The InChIKey is GHRJZATWRNBGSY-DZAVSLKRSA-N. The full InChI is InChI=1S/2C15H25NO3S/c2*1-10(2)7-13(17)16-12-8-11-5-6-15(12,14(11,3)4)9-20(16,18)19/h2*10-12H,5-9H2,1-4H3/t2*11-,12-,15-/m00/s1.
What are the key properties of 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one?
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one has a molecular weight of 598.87 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one is sourced from PubChem (CID 139077367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).