(3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione

C20H11NO7 — CID 40649136

IUPAC(3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione
SMILESO=C1C=C[C@H]2C(=C1)Oc1cc(O)ccc1[C@@]21OC(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H11NO7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)20(15)14-4-1-10(21(25)26)7-13(14)19(24)28-20/h1-9,15,23H/t15-,20-/m0/s1
InChIKeyCVEKAMUQOOINBG-YWZLYKJASA-N
MW377.31 g/mol
LogP2.75
Rot. Bonds1

About (3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione

(3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione (PubChem CID 40649136) has the molecular formula C20H11NO7 and a molecular weight of 377.31 g/mol. Its IUPAC name is (3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione.

Molecular Properties

Compound Name(3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione
PubChem CID40649136
Molecular FormulaC20H11NO7
Molecular Weight377.31 g/mol
Exact Mass377.05
IUPAC Name(3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione
SMILESO=C1C=C[C@H]2C(=C1)Oc1cc(O)ccc1[C@@]21OC(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H11NO7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)20(15)14-4-1-10(21(25)26)7-13(14)19(24)28-20/h1-9,15,23H/t15-,20-/m0/s1
InChIKeyCVEKAMUQOOINBG-YWZLYKJASA-N
XLogP2.75
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-3',6'-dihydroxy-6-nitrospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 10763072
N-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide
CID 133080665
7-hydroxy-10,10a-dihydrophenoxazin-3-one
CID 15764374
3',6'-dihydroxyspiro[2-benzofuran-3,9'-4a,9a-dihydroxanthene]-1-one
CID 21136555
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
3',6'-dihydroxyspiro[3a,7a-dihydro-2-benzofuran-3,9'-xanthene]-1-one
CID 18625251
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
2,2,3-trimethyl-6-nitro-3H-chromen-4-one
CID 19387194
3',6'-dihydroxy-6-methylsulfanylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 167023672
3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154704217

Frequently Asked Questions

What is the IUPAC name of (3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione?
The IUPAC name of (3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione (CID 40649136) is (3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione.
What is the SMILES notation for (3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione?
The canonical SMILES for (3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione is O=C1C=C[C@H]2C(=C1)Oc1cc(O)ccc1[C@@]21OC(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione?
The InChIKey is CVEKAMUQOOINBG-YWZLYKJASA-N. The full InChI is InChI=1S/C20H11NO7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)20(15)14-4-1-10(21(25)26)7-13(14)19(24)28-20/h1-9,15,23H/t15-,20-/m0/s1.
What are the key properties of (3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione?
(3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione has a molecular weight of 377.31 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione is sourced from PubChem (CID 40649136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).