(3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H21NO8S — CID 18605638

IUPAC(3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1cccc(COC(=O)C2=C(COC(C)=O)CS(=O)C3[C@@H](OC)C(=O)N23)c1
InChIInChI=1S/C19H21NO8S/c1-11(21)27-9-13-10-29(24)18-16(26-3)17(22)20(18)15(13)19(23)28-8-12-5-4-6-14(7-12)25-2/h4-7,16,18H,8-10H2,1-3H3/t16-,18?,29?/m0/s1
InChIKeyAKFFOHGIYKUAOQ-GXWNRJQTSA-N
MW423.44 g/mol
LogP0.50
Rot. Bonds7

About (3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18605638) has the molecular formula C19H21NO8S and a molecular weight of 423.44 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID18605638
Molecular FormulaC19H21NO8S
Molecular Weight423.44 g/mol
Exact Mass423.10
IUPAC Name(3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1cccc(COC(=O)C2=C(COC(C)=O)CS(=O)C3[C@@H](OC)C(=O)N23)c1
InChIInChI=1S/C19H21NO8S/c1-11(21)27-9-13-10-29(24)18-16(26-3)17(22)20(18)15(13)19(23)28-8-12-5-4-6-14(7-12)25-2/h4-7,16,18H,8-10H2,1-3H3/t16-,18?,29?/m0/s1
InChIKeyAKFFOHGIYKUAOQ-GXWNRJQTSA-N
XLogP0.50
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3-methoxycarbonylphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18605629
(4-nitrophenyl)methyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22798048
(4-methoxyphenyl)methyl (6R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632917
(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(3-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10790254
(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
CID 91698333
(3-methoxyphenyl)methyl 3-amino-4-methylbenzoate
CID 60730922
(3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate
CID 78790601
(3-methoxyphenyl)methyl 2-fluorobenzoate
CID 57332820
(3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 42404752
(3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525224
(3-methoxyphenyl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16569914
2-[(3-methoxyphenyl)methoxy]prop-1-en-1-one
CID 134874113

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18605638) is (3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1cccc(COC(=O)C2=C(COC(C)=O)CS(=O)C3[C@@H](OC)C(=O)N23)c1.
What is the InChIKey of (3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is AKFFOHGIYKUAOQ-GXWNRJQTSA-N. The full InChI is InChI=1S/C19H21NO8S/c1-11(21)27-9-13-10-29(24)18-16(26-3)17(22)20(18)15(13)19(23)28-8-12-5-4-6-14(7-12)25-2/h4-7,16,18H,8-10H2,1-3H3/t16-,18?,29?/m0/s1.
What are the key properties of (3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 0.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl (7S)-3-(acetyloxymethyl)-7-methoxy-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18605638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).