(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

C18H27NO3S — CID 139263536

IUPAC(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
SMILESC=C[C@H](C=C(C)C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C18H27NO3S/c1-6-13(9-12(2)3)16(20)19-15-10-14-7-8-18(15,17(14,4)5)11-23(19,21)22/h6,9,13-15H,1,7-8,10-11H2,2-5H3/t13-,14-,15-,18-/m1/s1
InChIKeySKHLDFCGTSLWOQ-ATNYBXOESA-N
MW337.49 g/mol
LogP3.12
Rot. Bonds3

About (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

(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 (PubChem CID 139263536) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139263536
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name(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
SMILESC=C[C@H](C=C(C)C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C18H27NO3S/c1-6-13(9-12(2)3)16(20)19-15-10-14-7-8-18(15,17(14,4)5)11-23(19,21)22/h6,9,13-15H,1,7-8,10-11H2,2-5H3/t13-,14-,15-,18-/m1/s1
InChIKeySKHLDFCGTSLWOQ-ATNYBXOESA-N
XLogP3.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbut-2-en-1-one
CID 162473195
(2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-methoxyethanone
CID 11088001
(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
(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
(2R)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-[methyl(prop-2-enyl)amino]pent-4-en-1-one
CID 102206528
(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
(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
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one
CID 138113678
(E)-1-[(1S,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one
CID 98463178
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@H](C=C(C)C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (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?
The InChIKey is SKHLDFCGTSLWOQ-ATNYBXOESA-N. The full InChI is InChI=1S/C18H27NO3S/c1-6-13(9-12(2)3)16(20)19-15-10-14-7-8-18(15,17(14,4)5)11-23(19,21)22/h6,9,13-15H,1,7-8,10-11H2,2-5H3/t13-,14-,15-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 337.49 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139263536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).