(6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C16H23NO3S — CID 70071829

IUPAC(6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC=CC[C@@]1(OC)C(=O)N2C(C(=O)C(C)(C)C)=C(C)CS[C@@H]21
InChIInChI=1S/C16H23NO3S/c1-7-8-16(20-6)13(19)17-11(12(18)15(3,4)5)10(2)9-21-14(16)17/h7,14H,1,8-9H2,2-6H3/t14-,16-/m1/s1
InChIKeyZBZCWNTUOPAVPQ-GDBMZVCRSA-N
MW309.43 g/mol
LogP2.75
Rot. Bonds4

About (6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 70071829) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID70071829
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC=CC[C@@]1(OC)C(=O)N2C(C(=O)C(C)(C)C)=C(C)CS[C@@H]21
InChIInChI=1S/C16H23NO3S/c1-7-8-16(20-6)13(19)17-11(12(18)15(3,4)5)10(2)9-21-14(16)17/h7,14H,1,8-9H2,2-6H3/t14-,16-/m1/s1
InChIKeyZBZCWNTUOPAVPQ-GDBMZVCRSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (6S,7S)-7-(2-ethylsulfinylprop-1-enylamino)-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70511819
(6R)-7-acetamido-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70417615
(6S)-7-amino-7-tert-butyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22837335
(6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796665
(6S,7R)-7-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57207569
(6R)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54335263
(6R,7S)-3-(acetyloxymethyl)-7-amino-8-oxo-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22817859
(6R)-4-bromo-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-7,7-bis(prop-2-enyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 70070933
tert-butyl (7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70089674
tert-butyl (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70476007
prop-2-enyl (5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10939929
N,7-ditert-butyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 138550620

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 70071829) is (6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is C=CC[C@@]1(OC)C(=O)N2C(C(=O)C(C)(C)C)=C(C)CS[C@@H]21.
What is the InChIKey of (6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is ZBZCWNTUOPAVPQ-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-7-8-16(20-6)13(19)17-11(12(18)15(3,4)5)10(2)9-21-14(16)17/h7,14H,1,8-9H2,2-6H3/t14-,16-/m1/s1.
What are the key properties of (6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 309.43 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-2-(2,2-dimethylpropanoyl)-7-methoxy-3-methyl-7-prop-2-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 70071829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).