(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-4-[(E)-3-phenylprop-2-enoyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-2-one

C19H21NO4S — CID 134871969

IUPAC(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-4-[(E)-3-phenylprop-2-enoyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-2-one
SMILESCC1(C)[C@@H]2CC[C@]13C(=O)S(=O)(=O)N(C(=O)/C=C/c1ccccc1)[C@@H]3C2
InChIInChI=1S/C19H21NO4S/c1-18(2)14-10-11-19(18)15(12-14)20(25(23,24)17(19)22)16(21)9-8-13-6-4-3-5-7-13/h3-9,14-15H,10-12H2,1-2H3/b9-8+/t14-,15-,19+/m1/s1
InChIKeySXPPCQWJPBAPOD-QJKRSILZSA-N
MW359.45 g/mol
LogP2.59
Rot. Bonds2

About (1S,5R,7R)-10,10-dimethyl-3,3-dioxo-4-[(E)-3-phenylprop-2-enoyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-2-one

(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-4-[(E)-3-phenylprop-2-enoyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-2-one (PubChem CID 134871969) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (1S,5R,7R)-10,10-dimethyl-3,3-dioxo-4-[(E)-3-phenylprop-2-enoyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-2-one.

Molecular Properties

Compound Name(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-4-[(E)-3-phenylprop-2-enoyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-2-one
PubChem CID134871969
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-4-[(E)-3-phenylprop-2-enoyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-2-one
SMILESCC1(C)[C@@H]2CC[C@]13C(=O)S(=O)(=O)N(C(=O)/C=C/c1ccccc1)[C@@H]3C2
InChIInChI=1S/C19H21NO4S/c1-18(2)14-10-11-19(18)15(12-14)20(25(23,24)17(19)22)16(21)9-8-13-6-4-3-5-7-13/h3-9,14-15H,10-12H2,1-2H3/b9-8+/t14-,15-,19+/m1/s1
InChIKeySXPPCQWJPBAPOD-QJKRSILZSA-N
XLogP2.59
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-10,10-dimethyl-3,3-dioxo-4-[(E)-3-phenylprop-2-enoyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-2-one?
The IUPAC name of (1S,5R,7R)-10,10-dimethyl-3,3-dioxo-4-[(E)-3-phenylprop-2-enoyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-2-one (CID 134871969) is (1S,5R,7R)-10,10-dimethyl-3,3-dioxo-4-[(E)-3-phenylprop-2-enoyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-2-one.
What is the SMILES notation for (1S,5R,7R)-10,10-dimethyl-3,3-dioxo-4-[(E)-3-phenylprop-2-enoyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-2-one?
The canonical SMILES for (1S,5R,7R)-10,10-dimethyl-3,3-dioxo-4-[(E)-3-phenylprop-2-enoyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-2-one is CC1(C)[C@@H]2CC[C@]13C(=O)S(=O)(=O)N(C(=O)/C=C/c1ccccc1)[C@@H]3C2.
What is the InChIKey of (1S,5R,7R)-10,10-dimethyl-3,3-dioxo-4-[(E)-3-phenylprop-2-enoyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-2-one?
The InChIKey is SXPPCQWJPBAPOD-QJKRSILZSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-18(2)14-10-11-19(18)15(12-14)20(25(23,24)17(19)22)16(21)9-8-13-6-4-3-5-7-13/h3-9,14-15H,10-12H2,1-2H3/b9-8+/t14-,15-,19+/m1/s1.
What are the key properties of (1S,5R,7R)-10,10-dimethyl-3,3-dioxo-4-[(E)-3-phenylprop-2-enoyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-2-one?
(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-4-[(E)-3-phenylprop-2-enoyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-2-one has a molecular weight of 359.45 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-10,10-dimethyl-3,3-dioxo-4-[(E)-3-phenylprop-2-enoyl]-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-2-one is sourced from PubChem (CID 134871969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).