7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C23H17NO6 — CID 90756649

IUPAC7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESC[C@H](N)C(=O)c1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C23H17NO6/c1-11(24)21(27)14-3-2-4-17-20(14)22(28)30-23(17)15-7-5-12(25)9-18(15)29-19-10-13(26)6-8-16(19)23/h2-11,25-26H,24H2,1H3/t11-/m0/s1
InChIKeyPCGDLSIYZGBKGY-NSHDSACASA-N
MW403.39 g/mol
LogP3.20
Rot. Bonds2

About 7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 90756649) has the molecular formula C23H17NO6 and a molecular weight of 403.39 g/mol. Its IUPAC name is 7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID90756649
Molecular FormulaC23H17NO6
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Name7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESC[C@H](N)C(=O)c1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C23H17NO6/c1-11(24)21(27)14-3-2-4-17-20(14)22(28)30-23(17)15-7-5-12(25)9-18(15)29-19-10-13(26)6-8-16(19)23/h2-11,25-26H,24H2,1H3/t11-/m0/s1
InChIKeyPCGDLSIYZGBKGY-NSHDSACASA-N
XLogP3.20
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Related Compounds

7-acetyl-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 67395441
7-(2-aminoacetyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 90302910
CID 87130951
CID 87130951
CID 57106395
CID 57106395
7-(1-aminoprop-2-enyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 68571230
3',6'-dihydroxy-7-(methoxymethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154937336
6,7-difluoro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 22476663
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-1-hydroxypyrrolidin-1-ium-2,5-dione
CID 21259887
7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18961660
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-yl)-2-methylprop-2-enamide
CID 22098048
4-(1,2-diaminoethyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 70458811
6,7-diethyl-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 118368085

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 90756649) is 7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is C[C@H](N)C(=O)c1cccc2c1C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is PCGDLSIYZGBKGY-NSHDSACASA-N. The full InChI is InChI=1S/C23H17NO6/c1-11(24)21(27)14-3-2-4-17-20(14)22(28)30-23(17)15-7-5-12(25)9-18(15)29-19-10-13(26)6-8-16(19)23/h2-11,25-26H,24H2,1H3/t11-/m0/s1.
What are the key properties of 7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 403.39 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-aminopropanoyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 90756649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).