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

C33H25ClO5 — CID 15701105

IUPAC(2S,10'S)-8'-chloro-10'-hydroxy-10'-[(2S)-3-oxopentan-2-yl]spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one
SMILESCCC(=O)[C@@H](C)[C@@]1(O)C(=O)C(Cl)=C2Oc3ccc4ccccc4c3C=C2[C@@]12Cc1c(ccc3ccccc13)O2
InChIInChI=1S/C33H25ClO5/c1-3-26(35)18(2)33(37)31(36)29(34)30-25(16-23-21-10-6-4-8-19(21)12-14-27(23)38-30)32(33)17-24-22-11-7-5-9-20(22)13-15-28(24)39-32/h4-16,18,37H,3,17H2,1-2H3/t18-,32+,33-/m1/s1
InChIKeyICXGMMMBQYVIGT-KSHDLSDDSA-N
MW537.01 g/mol
LogP6.52
Rot. Bonds3

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

(2S,10'S)-8'-chloro-10'-hydroxy-10'-[(2S)-3-oxopentan-2-yl]spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one (PubChem CID 15701105) has the molecular formula C33H25ClO5 and a molecular weight of 537.01 g/mol. Its IUPAC name is (2S,10'S)-8'-chloro-10'-hydroxy-10'-[(2S)-3-oxopentan-2-yl]spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one.

Molecular Properties

Compound Name(2S,10'S)-8'-chloro-10'-hydroxy-10'-[(2S)-3-oxopentan-2-yl]spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one
PubChem CID15701105
Molecular FormulaC33H25ClO5
Molecular Weight537.01 g/mol
Exact Mass536.14
IUPAC Name(2S,10'S)-8'-chloro-10'-hydroxy-10'-[(2S)-3-oxopentan-2-yl]spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one
SMILESCCC(=O)[C@@H](C)[C@@]1(O)C(=O)C(Cl)=C2Oc3ccc4ccccc4c3C=C2[C@@]12Cc1c(ccc3ccccc13)O2
InChIInChI=1S/C33H25ClO5/c1-3-26(35)18(2)33(37)31(36)29(34)30-25(16-23-21-10-6-4-8-19(21)12-14-27(23)38-30)32(33)17-24-22-11-7-5-9-20(22)13-15-28(24)39-32/h4-16,18,37H,3,17H2,1-2H3/t18-,32+,33-/m1/s1
InChIKeyICXGMMMBQYVIGT-KSHDLSDDSA-N
XLogP6.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.01
LogP ≤ 56.52
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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Related Compounds

(2S,10'R)-8'-chloro-10'-hydroxy-10'-[(2S)-3-oxopentan-2-yl]spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one
CID 15701106
(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
(7aR)-7a-hydroxy-9,9-dimethyl-8,10-dihydrobenzo[a]xanthen-11-one
CID 139200671
2-naphthalen-1-yl-3,3-diphenylbenzo[f]chromene
CID 132570090
(2R)-2-hydroxy-2-phenylbenzo[e][1]benzofuran-1-one
CID 139042115
2-methoxy-3,3-diphenylbenzo[f]chromene
CID 69344279
13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione
CID 102343916
(2-methyl-1-oxobenzo[e][1]benzofuran-2-yl) acetate
CID 102165607
2-hydroxy-2-naphthalen-2-ylbenzo[e][1]benzofuran-1-one
CID 122383805
13,13-dichloro-12-(4-chlorophenyl)-11-oxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6,8-pentaene
CID 154926374
3-propan-2-ylbenzo[h][2,4,1]benzodioxathiine 1,1-dioxide
CID 176765733
(1R,2R)-1-hydroxy-2-methyl-1-naphthalen-1-ylpentan-3-one
CID 14387515

Frequently Asked Questions

What is the IUPAC name of (2S,10'S)-8'-chloro-10'-hydroxy-10'-[(2S)-3-oxopentan-2-yl]spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one?
The IUPAC name of (2S,10'S)-8'-chloro-10'-hydroxy-10'-[(2S)-3-oxopentan-2-yl]spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one (CID 15701105) is (2S,10'S)-8'-chloro-10'-hydroxy-10'-[(2S)-3-oxopentan-2-yl]spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one.
What is the SMILES notation for (2S,10'S)-8'-chloro-10'-hydroxy-10'-[(2S)-3-oxopentan-2-yl]spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one?
The canonical SMILES for (2S,10'S)-8'-chloro-10'-hydroxy-10'-[(2S)-3-oxopentan-2-yl]spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one is CCC(=O)[C@@H](C)[C@@]1(O)C(=O)C(Cl)=C2Oc3ccc4ccccc4c3C=C2[C@@]12Cc1c(ccc3ccccc13)O2.
What is the InChIKey of (2S,10'S)-8'-chloro-10'-hydroxy-10'-[(2S)-3-oxopentan-2-yl]spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one?
The InChIKey is ICXGMMMBQYVIGT-KSHDLSDDSA-N. The full InChI is InChI=1S/C33H25ClO5/c1-3-26(35)18(2)33(37)31(36)29(34)30-25(16-23-21-10-6-4-8-19(21)12-14-27(23)38-30)32(33)17-24-22-11-7-5-9-20(22)13-15-28(24)39-32/h4-16,18,37H,3,17H2,1-2H3/t18-,32+,33-/m1/s1.
What are the key properties of (2S,10'S)-8'-chloro-10'-hydroxy-10'-[(2S)-3-oxopentan-2-yl]spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one?
(2S,10'S)-8'-chloro-10'-hydroxy-10'-[(2S)-3-oxopentan-2-yl]spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one has a molecular weight of 537.01 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10'S)-8'-chloro-10'-hydroxy-10'-[(2S)-3-oxopentan-2-yl]spiro[1H-benzo[e][1]benzofuran-2,11'-benzo[a]xanthene]-9'-one is sourced from PubChem (CID 15701105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).