(4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione

C14H12O2 — CID 98115769

IUPAC(4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)[C@H]2CC=CC[C@H]12
InChIInChI=1S/C14H12O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-6,11-12H,7-8H2/t11-,12-/m0/s1
InChIKeyXPCZSIPRUSOJFO-RYUDHWBXSA-N
MW212.25 g/mol
LogP2.65
Rot. Bonds

About (4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione

(4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione (PubChem CID 98115769) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is (4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione.

Molecular Properties

Compound Name(4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione
PubChem CID98115769
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Name(4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)[C@H]2CC=CC[C@H]12
InChIInChI=1S/C14H12O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-6,11-12H,7-8H2/t11-,12-/m0/s1
InChIKeyXPCZSIPRUSOJFO-RYUDHWBXSA-N
XLogP2.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,4,4a,9a-tetrahydroanthracene-9,10-dione;1,4-dihydroanthracene-9,10-dione
CID 21297031
CID 100969181
CID 100969181
2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione
CID 51531398
2-hydroxyindene-1,3-dione
CID 10219583
1,2,3,4,4a,9a-hexahydrofluoren-9-one
CID 604181
(3aS,8bR)-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]inden-4-one
CID 102345002
6-cyclohex-2-en-1-yl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione
CID 91409282
(8,10-dioxo-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)thallium
CID 134863179
6-chloro-11-hydroxy-1,4,4a,12a-tetrahydrotetracene-5,12-dione
CID 4028380
(1S,3S,12S,14S)-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-5,7,9,16,18,20-hexaene-4,11,15,22-tetrone
CID 92537111
(1S,3R,12S,14S)-2,13-dithiapentacyclo[12.8.0.03,12.05,10.016,21]docosa-5,7,9,16,18,20-hexaene-4,11,15,22-tetrone
CID 98085181
(1S,2R,11S,12R)-tetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 139055633

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The IUPAC name of (4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione (CID 98115769) is (4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione.
What is the SMILES notation for (4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The canonical SMILES for (4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione is O=C1c2ccccc2C(=O)[C@H]2CC=CC[C@H]12.
What is the InChIKey of (4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
The InChIKey is XPCZSIPRUSOJFO-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H12O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-6,11-12H,7-8H2/t11-,12-/m0/s1.
What are the key properties of (4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione?
(4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione has a molecular weight of 212.25 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-1,4,4a,9a-tetrahydroanthracene-9,10-dione is sourced from PubChem (CID 98115769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).