(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

C21H35NO3S — CID 89190407

IUPAC(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
SMILESC=CCC(CCCCCC)C(=O)N1[C@@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C21H35NO3S/c1-5-7-8-9-11-16(10-6-2)19(23)22-18-14-17-12-13-21(18,20(17,3)4)15-26(22,24)25/h6,16-18H,2,5,7-15H2,1,3-4H3/t16?,17-,18-,21?/m1/s1
InChIKeyZEVKAGAUWZYMGI-BKVYSMKUSA-N
MW381.58 g/mol
LogP4.52
Rot. Bonds8

About (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

(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 (PubChem CID 89190407) has the molecular formula C21H35NO3S and a molecular weight of 381.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89190407
Molecular FormulaC21H35NO3S
Molecular Weight381.58 g/mol
Exact Mass381.23
IUPAC Name(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
SMILESC=CCC(CCCCCC)C(=O)N1[C@@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C21H35NO3S/c1-5-7-8-9-11-16(10-6-2)19(23)22-18-14-17-12-13-21(18,20(17,3)4)15-26(22,24)25/h6,16-18H,2,5,7-15H2,1,3-4H3/t16?,17-,18-,21?/m1/s1
InChIKeyZEVKAGAUWZYMGI-BKVYSMKUSA-N
XLogP4.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.58
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one
CID 135029785
(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
(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
(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-ethenyl-4-methylpent-3-en-1-one
CID 139263536
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
(2S,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one
CID 134904169
(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
(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
(3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]heptane-2,6-dione
CID 11199506
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCC(CCCCCC)C(=O)N1[C@@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (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?
The InChIKey is ZEVKAGAUWZYMGI-BKVYSMKUSA-N. The full InChI is InChI=1S/C21H35NO3S/c1-5-7-8-9-11-16(10-6-2)19(23)22-18-14-17-12-13-21(18,20(17,3)4)15-26(22,24)25/h6,16-18H,2,5,7-15H2,1,3-4H3/t16?,17-,18-,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 381.58 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89190407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).