(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

C23H37NO3S — CID 71610144

IUPAC(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
SMILESC=CCC1C23CCC(CC2N(C(=O)[C@H](CC=C)CCCCC)S1(=O)=O)C3(C)C
InChIInChI=1S/C23H37NO3S/c1-6-9-10-13-17(11-7-2)21(25)24-19-16-18-14-15-23(19,22(18,4)5)20(12-8-3)28(24,26)27/h7-8,17-20H,2-3,6,9-16H2,1,4-5H3/t17-,18?,19?,20?,23?/m1/s1
InChIKeyVHJSKPKNGLEGAK-HYMXPIOVSA-N
MW407.62 g/mol
LogP5.07
Rot. Bonds9

About (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

(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 (PubChem CID 71610144) has the molecular formula C23H37NO3S and a molecular weight of 407.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71610144
Molecular FormulaC23H37NO3S
Molecular Weight407.62 g/mol
Exact Mass407.25
IUPAC Name(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
SMILESC=CCC1C23CCC(CC2N(C(=O)[C@H](CC=C)CCCCC)S1(=O)=O)C3(C)C
InChIInChI=1S/C23H37NO3S/c1-6-9-10-13-17(11-7-2)21(25)24-19-16-18-14-15-23(19,22(18,4)5)20(12-8-3)28(24,26)27/h7-8,17-20H,2-3,6,9-16H2,1,4-5H3/t17-,18?,19?,20?,23?/m1/s1
InChIKeyVHJSKPKNGLEGAK-HYMXPIOVSA-N
XLogP5.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.62
LogP ≤ 55.07
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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCC1C23CCC(CC2N(C(=O)[C@H](CC=C)CCCCC)S1(=O)=O)C3(C)C.
What is the InChIKey of (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?
The InChIKey is VHJSKPKNGLEGAK-HYMXPIOVSA-N. The full InChI is InChI=1S/C23H37NO3S/c1-6-9-10-13-17(11-7-2)21(25)24-19-16-18-14-15-23(19,22(18,4)5)20(12-8-3)28(24,26)27/h7-8,17-20H,2-3,6,9-16H2,1,4-5H3/t17-,18?,19?,20?,23?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.62 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71610144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).