(5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H15NO6S — CID 10088425

IUPAC(5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCO[C@@]1(CO)C(=O)N2C(C(=O)O)=C(COc3ccccc3)S[C@@H]21
InChIInChI=1S/C15H15NO6S/c1-21-15(8-17)13(20)16-11(12(18)19)10(23-14(15)16)7-22-9-5-3-2-4-6-9/h2-6,14,17H,7-8H2,1H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyCAGGQZUQKRSTIJ-CABCVRRESA-N
MW337.35 g/mol
LogP0.65
Rot. Bonds6

About (5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10088425) has the molecular formula C15H15NO6S and a molecular weight of 337.35 g/mol. Its IUPAC name is (5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID10088425
Molecular FormulaC15H15NO6S
Molecular Weight337.35 g/mol
Exact Mass337.06
IUPAC Name(5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCO[C@@]1(CO)C(=O)N2C(C(=O)O)=C(COc3ccccc3)S[C@@H]21
InChIInChI=1S/C15H15NO6S/c1-21-15(8-17)13(20)16-11(12(18)19)10(23-14(15)16)7-22-9-5-3-2-4-6-9/h2-6,14,17H,7-8H2,1H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyCAGGQZUQKRSTIJ-CABCVRRESA-N
XLogP0.65
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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
(5R,6S)-3-methyl-7-oxo-6-(2-phenoxyacetyl)oxy-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56607603
(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,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-(2-oxopropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 147453740
(5R,6S)-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenoxy]methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70394338
(6R)-3-(acetyloxymethyl)-7-amino-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57272018
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 175783650
(6R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70540972
(4R,6R)-4-amino-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67861131
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18640767
(5R,6S)-3-(acetyloxymethyl)-6-methoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57220766
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57051575

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10088425) is (5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CO[C@@]1(CO)C(=O)N2C(C(=O)O)=C(COc3ccccc3)S[C@@H]21.
What is the InChIKey of (5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is CAGGQZUQKRSTIJ-CABCVRRESA-N. The full InChI is InChI=1S/C15H15NO6S/c1-21-15(8-17)13(20)16-11(12(18)19)10(23-14(15)16)7-22-9-5-3-2-4-6-9/h2-6,14,17H,7-8H2,1H3,(H,18,19)/t14-,15+/m1/s1.
What are the key properties of (5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 337.35 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-(hydroxymethyl)-6-methoxy-7-oxo-3-(phenoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10088425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).