(2R)-1-[(1S)-10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-propan-2-yloctan-1-one

C21H37NO3S — CID 57178409

IUPAC(2R)-1-[(1S)-10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-propan-2-yloctan-1-one
SMILESCCCCCC[C@@H](C(=O)N1C[C@@]23CCC(CC2S1(=O)=O)C3(C)C)C(C)C
InChIInChI=1S/C21H37NO3S/c1-6-7-8-9-10-17(15(2)3)19(23)22-14-21-12-11-16(20(21,4)5)13-18(21)26(22,24)25/h15-18H,6-14H2,1-5H3/t16?,17-,18?,21+/m1/s1
InChIKeyMNXKRKZXOWBFMY-HTZGDQIUSA-N
MW383.60 g/mol
LogP4.60
Rot. Bonds7

About (2R)-1-[(1S)-10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-propan-2-yloctan-1-one

(2R)-1-[(1S)-10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-propan-2-yloctan-1-one (PubChem CID 57178409) has the molecular formula C21H37NO3S and a molecular weight of 383.60 g/mol. Its IUPAC name is (2R)-1-[(1S)-10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-propan-2-yloctan-1-one.

Molecular Properties

Compound Name(2R)-1-[(1S)-10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-propan-2-yloctan-1-one
PubChem CID57178409
Molecular FormulaC21H37NO3S
Molecular Weight383.60 g/mol
Exact Mass383.25
IUPAC Name(2R)-1-[(1S)-10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-propan-2-yloctan-1-one
SMILESCCCCCC[C@@H](C(=O)N1C[C@@]23CCC(CC2S1(=O)=O)C3(C)C)C(C)C
InChIInChI=1S/C21H37NO3S/c1-6-7-8-9-10-17(15(2)3)19(23)22-14-21-12-11-16(20(21,4)5)13-18(21)26(22,24)25/h15-18H,6-14H2,1-5H3/t16?,17-,18?,21+/m1/s1
InChIKeyMNXKRKZXOWBFMY-HTZGDQIUSA-N
XLogP4.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.60
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-1-[(1S)-10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-propan-2-yloctan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-(10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl)-4-methylpentan-1-one
CID 57030281
(2S)-1-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-prop-2-enyloctan-1-one
CID 89190407
(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)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone
CID 101383253
(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,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-methylbutan-1-one
CID 139077367
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
[(1S,4S,5S)-1-[(2S,5R)-5-[(1S)-1-acetyloxy-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]oxolan-2-yl]-4,5-dihydroxypentadecyl] acetate
CID 25214078
(2S)-1-(10,10-dimethyl-3,3-dioxo-2-prop-2-enyl-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2-prop-2-enylheptan-1-one
CID 71610144
(2R)-2-amino-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one
CID 59001010
benzyl N-[(2S)-2-[(2R,3R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-1-oxononan-3-yl]oxypropyl]carbamate
CID 155628371

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S)-10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-propan-2-yloctan-1-one?
The IUPAC name of (2R)-1-[(1S)-10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-propan-2-yloctan-1-one (CID 57178409) is (2R)-1-[(1S)-10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-propan-2-yloctan-1-one.
What is the SMILES notation for (2R)-1-[(1S)-10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-propan-2-yloctan-1-one?
The canonical SMILES for (2R)-1-[(1S)-10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-propan-2-yloctan-1-one is CCCCCC[C@@H](C(=O)N1C[C@@]23CCC(CC2S1(=O)=O)C3(C)C)C(C)C.
What is the InChIKey of (2R)-1-[(1S)-10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-propan-2-yloctan-1-one?
The InChIKey is MNXKRKZXOWBFMY-HTZGDQIUSA-N. The full InChI is InChI=1S/C21H37NO3S/c1-6-7-8-9-10-17(15(2)3)19(23)22-14-21-12-11-16(20(21,4)5)13-18(21)26(22,24)25/h15-18H,6-14H2,1-5H3/t16?,17-,18?,21+/m1/s1.
What are the key properties of (2R)-1-[(1S)-10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-propan-2-yloctan-1-one?
(2R)-1-[(1S)-10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-propan-2-yloctan-1-one has a molecular weight of 383.60 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1S)-10,10-dimethyl-4,4-dioxo-4λ6-thia-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-propan-2-yloctan-1-one is sourced from PubChem (CID 57178409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).