(6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde

C24H19NO6S — CID 144890171

IUPAC(6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde
SMILESO=CC1=C(COc2ccc3ccc(=O)oc3c2)CS[C@@H]2[C@@H](OCc3ccccc3)C(=O)N12
InChIInChI=1S/C24H19NO6S/c26-11-19-17(13-29-18-8-6-16-7-9-21(27)31-20(16)10-18)14-32-24-22(23(28)25(19)24)30-12-15-4-2-1-3-5-15/h1-11,22,24H,12-14H2/t22-,24+/m0/s1
InChIKeyMPKVILCAXFSGLN-LADGPHEKSA-N
MW449.48 g/mol
LogP3.13
Rot. Bonds7

About (6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde

(6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde (PubChem CID 144890171) has the molecular formula C24H19NO6S and a molecular weight of 449.48 g/mol. Its IUPAC name is (6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde.

Molecular Properties

Compound Name(6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde
PubChem CID144890171
Molecular FormulaC24H19NO6S
Molecular Weight449.48 g/mol
Exact Mass449.09
IUPAC Name(6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde
SMILESO=CC1=C(COc2ccc3ccc(=O)oc3c2)CS[C@@H]2[C@@H](OCc3ccccc3)C(=O)N12
InChIInChI=1S/C24H19NO6S/c26-11-19-17(13-29-18-8-6-16-7-9-21(27)31-20(16)10-18)14-32-24-22(23(28)25(19)24)30-12-15-4-2-1-3-5-15/h1-11,22,24H,12-14H2/t22-,24+/m0/s1
InChIKeyMPKVILCAXFSGLN-LADGPHEKSA-N
XLogP3.13
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6R,7S)-7-[(2-methylpropan-2-yl)oxy]-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde
CID 144890147
(6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-propan-2-yloxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde
CID 144890161
(4-methoxyphenyl)methyl (6R,7S)-7-methoxy-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 122692361
(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
6-phenylmethoxychromen-2-one
CID 59816113
7-[[4-[2-[benzyl(methyl)amino]ethyl]phenyl]methoxy]chromen-2-one
CID 122180470
7-[(4-methoxyphenyl)methoxy]chromen-2-one
CID 2906140
(5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118125784
(6R,7R)-5,5,8-trioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 73292880
4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile
CID 2089139
2-(2-oxochromen-7-yl)oxy-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39503721
7-[(3,5-diaminophenyl)methoxy]chromen-2-one
CID 89404478

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde?
The IUPAC name of (6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde (CID 144890171) is (6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde.
What is the SMILES notation for (6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde?
The canonical SMILES for (6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde is O=CC1=C(COc2ccc3ccc(=O)oc3c2)CS[C@@H]2[C@@H](OCc3ccccc3)C(=O)N12.
What is the InChIKey of (6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde?
The InChIKey is MPKVILCAXFSGLN-LADGPHEKSA-N. The full InChI is InChI=1S/C24H19NO6S/c26-11-19-17(13-29-18-8-6-16-7-9-21(27)31-20(16)10-18)14-32-24-22(23(28)25(19)24)30-12-15-4-2-1-3-5-15/h1-11,22,24H,12-14H2/t22-,24+/m0/s1.
What are the key properties of (6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde?
(6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde has a molecular weight of 449.48 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-8-oxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbaldehyde is sourced from PubChem (CID 144890171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).