(5R,6R,6aR,11aR)-6-benzoyl-11a-hydroxy-5-phenacyl-6,6a-dihydro-5H-benzo[a]fluoren-11-one

C32H24O4 — CID 102335963

IUPAC(5R,6R,6aR,11aR)-6-benzoyl-11a-hydroxy-5-phenacyl-6,6a-dihydro-5H-benzo[a]fluoren-11-one
SMILESO=C(C[C@H]1c2ccccc2[C@@]2(O)C(=O)c3ccccc3[C@H]2[C@@H]1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H24O4/c33-27(20-11-3-1-4-12-20)19-25-22-15-9-10-18-26(22)32(36)29(23-16-7-8-17-24(23)31(32)35)28(25)30(34)21-13-5-2-6-14-21/h1-18,25,28-29,36H,19H2/t25-,28+,29-,32-/m0/s1
InChIKeyFSYNWLBUEWHUGV-CRRPKPRTSA-N
MW472.54 g/mol
LogP5.72
Rot. Bonds5

About (5R,6R,6aR,11aR)-6-benzoyl-11a-hydroxy-5-phenacyl-6,6a-dihydro-5H-benzo[a]fluoren-11-one

(5R,6R,6aR,11aR)-6-benzoyl-11a-hydroxy-5-phenacyl-6,6a-dihydro-5H-benzo[a]fluoren-11-one (PubChem CID 102335963) has the molecular formula C32H24O4 and a molecular weight of 472.54 g/mol. Its IUPAC name is (5R,6R,6aR,11aR)-6-benzoyl-11a-hydroxy-5-phenacyl-6,6a-dihydro-5H-benzo[a]fluoren-11-one.

Molecular Properties

Compound Name(5R,6R,6aR,11aR)-6-benzoyl-11a-hydroxy-5-phenacyl-6,6a-dihydro-5H-benzo[a]fluoren-11-one
PubChem CID102335963
Molecular FormulaC32H24O4
Molecular Weight472.54 g/mol
Exact Mass472.17
IUPAC Name(5R,6R,6aR,11aR)-6-benzoyl-11a-hydroxy-5-phenacyl-6,6a-dihydro-5H-benzo[a]fluoren-11-one
SMILESO=C(C[C@H]1c2ccccc2[C@@]2(O)C(=O)c3ccccc3[C@H]2[C@@H]1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H24O4/c33-27(20-11-3-1-4-12-20)19-25-22-15-9-10-18-26(22)32(36)29(23-16-7-8-17-24(23)31(32)35)28(25)30(34)21-13-5-2-6-14-21/h1-18,25,28-29,36H,19H2/t25-,28+,29-,32-/m0/s1
InChIKeyFSYNWLBUEWHUGV-CRRPKPRTSA-N
XLogP5.72
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,6aR,11aR)-6-benzoyl-11a-hydroxy-5-phenacyl-6,6a-dihydro-5H-benzo[a]fluoren-11-one?
The IUPAC name of (5R,6R,6aR,11aR)-6-benzoyl-11a-hydroxy-5-phenacyl-6,6a-dihydro-5H-benzo[a]fluoren-11-one (CID 102335963) is (5R,6R,6aR,11aR)-6-benzoyl-11a-hydroxy-5-phenacyl-6,6a-dihydro-5H-benzo[a]fluoren-11-one.
What is the SMILES notation for (5R,6R,6aR,11aR)-6-benzoyl-11a-hydroxy-5-phenacyl-6,6a-dihydro-5H-benzo[a]fluoren-11-one?
The canonical SMILES for (5R,6R,6aR,11aR)-6-benzoyl-11a-hydroxy-5-phenacyl-6,6a-dihydro-5H-benzo[a]fluoren-11-one is O=C(C[C@H]1c2ccccc2[C@@]2(O)C(=O)c3ccccc3[C@H]2[C@@H]1C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (5R,6R,6aR,11aR)-6-benzoyl-11a-hydroxy-5-phenacyl-6,6a-dihydro-5H-benzo[a]fluoren-11-one?
The InChIKey is FSYNWLBUEWHUGV-CRRPKPRTSA-N. The full InChI is InChI=1S/C32H24O4/c33-27(20-11-3-1-4-12-20)19-25-22-15-9-10-18-26(22)32(36)29(23-16-7-8-17-24(23)31(32)35)28(25)30(34)21-13-5-2-6-14-21/h1-18,25,28-29,36H,19H2/t25-,28+,29-,32-/m0/s1.
What are the key properties of (5R,6R,6aR,11aR)-6-benzoyl-11a-hydroxy-5-phenacyl-6,6a-dihydro-5H-benzo[a]fluoren-11-one?
(5R,6R,6aR,11aR)-6-benzoyl-11a-hydroxy-5-phenacyl-6,6a-dihydro-5H-benzo[a]fluoren-11-one has a molecular weight of 472.54 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,6aR,11aR)-6-benzoyl-11a-hydroxy-5-phenacyl-6,6a-dihydro-5H-benzo[a]fluoren-11-one is sourced from PubChem (CID 102335963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).