4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione

C17H16O4 — CID 134974296

IUPAC4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione
SMILESO=C1C2=C(OC3(O)CCCCC3C2)C(=O)c2ccccc21
InChIInChI=1S/C17H16O4/c18-14-11-6-1-2-7-12(11)15(19)16-13(14)9-10-5-3-4-8-17(10,20)21-16/h1-2,6-7,10,20H,3-5,8-9H2
InChIKeyZFDZMDAEPCGQFR-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.62
Rot. Bonds

About 4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione

4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione (PubChem CID 134974296) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione.

Molecular Properties

Compound Name4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione
PubChem CID134974296
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione
SMILESO=C1C2=C(OC3(O)CCCCC3C2)C(=O)c2ccccc21
InChIInChI=1S/C17H16O4/c18-14-11-6-1-2-7-12(11)15(19)16-13(14)9-10-5-3-4-8-17(10,20)21-16/h1-2,6-7,10,20H,3-5,8-9H2
InChIKeyZFDZMDAEPCGQFR-UHFFFAOYSA-N
XLogP2.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

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2-methyl-2-(2-methylprop-1-enyl)-3H-benzo[f][1]benzofuran-4,9-dione
CID 11471164
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CID 10934846
ethyl 2-[(3S)-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,1'-cyclopentane]-3-yl]acetate
CID 44572634
1,2,3,4-tetrahydroanthracene-9,10-dione
CID 174898123
(3aR,7aS)-N-benzyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxamide
CID 132509501
2,5-dihydrobenzo[h][1]benzoxepine-6,11-dione
CID 102335356
2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 101138704
3-phenyltetracyclo[7.4.0.02,7.03,5]trideca-1(13),2(7),9,11-tetraen-8-one
CID 10682644
cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidin-1-ium]-5,6-dione
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phenanthrene-9,10-dione
CID 6763

Frequently Asked Questions

What is the IUPAC name of 4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione?
The IUPAC name of 4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione (CID 134974296) is 4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione.
What is the SMILES notation for 4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione?
The canonical SMILES for 4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione is O=C1C2=C(OC3(O)CCCCC3C2)C(=O)c2ccccc21.
What is the InChIKey of 4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione?
The InChIKey is ZFDZMDAEPCGQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c18-14-11-6-1-2-7-12(11)15(19)16-13(14)9-10-5-3-4-8-17(10,20)21-16/h1-2,6-7,10,20H,3-5,8-9H2.
What are the key properties of 4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione?
4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione has a molecular weight of 284.31 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-hydroxy-1,2,3,4,12,12a-hexahydrobenzo[b]xanthene-6,11-dione is sourced from PubChem (CID 134974296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).