(2S,10'S)-3',7,8'-tribromo-10'-hydroxy-10'-(2-oxobutyl)spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one

C32H21Br3O5 — CID 15701118

IUPAC(2S,10'S)-3',7,8'-tribromo-10'-hydroxy-10'-(2-oxobutyl)spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one
SMILESCCC(=O)C[C@@]1(O)C(=O)C(Br)=C2Oc3ccc4cc(Br)ccc4c3C=C2[C@@]12Cc1c(ccc3cc(Br)ccc13)O2
InChIInChI=1S/C32H21Br3O5/c1-2-20(36)14-31(38)30(37)28(35)29-25(13-23-21-7-5-18(33)11-16(21)3-9-26(23)39-29)32(31)15-24-22-8-6-19(34)12-17(22)4-10-27(24)40-32/h3-13,38H,2,14-15H2,1H3/t31-,32+/m1/s1
InChIKeyIOXXUDAXTQTZLP-ZWXJPIIXSA-N
MW725.23 g/mol
LogP7.96
Rot. Bonds3

About (2S,10'S)-3',7,8'-tribromo-10'-hydroxy-10'-(2-oxobutyl)spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one

(2S,10'S)-3',7,8'-tribromo-10'-hydroxy-10'-(2-oxobutyl)spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one (PubChem CID 15701118) has the molecular formula C32H21Br3O5 and a molecular weight of 725.23 g/mol. Its IUPAC name is (2S,10'S)-3',7,8'-tribromo-10'-hydroxy-10'-(2-oxobutyl)spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one.

Molecular Properties

Compound Name(2S,10'S)-3',7,8'-tribromo-10'-hydroxy-10'-(2-oxobutyl)spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one
PubChem CID15701118
Molecular FormulaC32H21Br3O5
Molecular Weight725.23 g/mol
Exact Mass721.89
IUPAC Name(2S,10'S)-3',7,8'-tribromo-10'-hydroxy-10'-(2-oxobutyl)spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one
SMILESCCC(=O)C[C@@]1(O)C(=O)C(Br)=C2Oc3ccc4cc(Br)ccc4c3C=C2[C@@]12Cc1c(ccc3cc(Br)ccc13)O2
InChIInChI=1S/C32H21Br3O5/c1-2-20(36)14-31(38)30(37)28(35)29-25(13-23-21-7-5-18(33)11-16(21)3-9-26(23)39-29)32(31)15-24-22-8-6-19(34)12-17(22)4-10-27(24)40-32/h3-13,38H,2,14-15H2,1H3/t31-,32+/m1/s1
InChIKeyIOXXUDAXTQTZLP-ZWXJPIIXSA-N
XLogP7.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.23
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,10'S)-3',7,8'-tribromo-10'-hydroxy-10'-(2-oxobutyl)spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one?
The IUPAC name of (2S,10'S)-3',7,8'-tribromo-10'-hydroxy-10'-(2-oxobutyl)spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one (CID 15701118) is (2S,10'S)-3',7,8'-tribromo-10'-hydroxy-10'-(2-oxobutyl)spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one.
What is the SMILES notation for (2S,10'S)-3',7,8'-tribromo-10'-hydroxy-10'-(2-oxobutyl)spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one?
The canonical SMILES for (2S,10'S)-3',7,8'-tribromo-10'-hydroxy-10'-(2-oxobutyl)spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one is CCC(=O)C[C@@]1(O)C(=O)C(Br)=C2Oc3ccc4cc(Br)ccc4c3C=C2[C@@]12Cc1c(ccc3cc(Br)ccc13)O2.
What is the InChIKey of (2S,10'S)-3',7,8'-tribromo-10'-hydroxy-10'-(2-oxobutyl)spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one?
The InChIKey is IOXXUDAXTQTZLP-ZWXJPIIXSA-N. The full InChI is InChI=1S/C32H21Br3O5/c1-2-20(36)14-31(38)30(37)28(35)29-25(13-23-21-7-5-18(33)11-16(21)3-9-26(23)39-29)32(31)15-24-22-8-6-19(34)12-17(22)4-10-27(24)40-32/h3-13,38H,2,14-15H2,1H3/t31-,32+/m1/s1.
What are the key properties of (2S,10'S)-3',7,8'-tribromo-10'-hydroxy-10'-(2-oxobutyl)spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one?
(2S,10'S)-3',7,8'-tribromo-10'-hydroxy-10'-(2-oxobutyl)spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one has a molecular weight of 725.23 g/mol, XLogP of 7.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10'S)-3',7,8'-tribromo-10'-hydroxy-10'-(2-oxobutyl)spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one is sourced from PubChem (CID 15701118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).