(1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene

C14H10O — CID 135059450

IUPAC(1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene
SMILESC1=C[C@@H]2O[C@@H]2c2cc3ccccc3cc21
InChIInChI=1S/C14H10O/c1-2-4-10-8-12-11(7-9(10)3-1)5-6-13-14(12)15-13/h1-8,13-14H/t13-,14+/m0/s1
InChIKeyYDFLROSXCLHLJV-UONOGXRCSA-N
MW194.23 g/mol
LogP3.31
Rot. Bonds

About (1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene

(1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene (PubChem CID 135059450) has the molecular formula C14H10O and a molecular weight of 194.23 g/mol. Its IUPAC name is (1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene.

Molecular Properties

Compound Name(1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene
PubChem CID135059450
Molecular FormulaC14H10O
Molecular Weight194.23 g/mol
Exact Mass194.07
IUPAC Name(1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene
SMILESC1=C[C@@H]2O[C@@H]2c2cc3ccccc3cc21
InChIInChI=1S/C14H10O/c1-2-4-10-8-12-11(7-9(10)3-1)5-6-13-14(12)15-13/h1-8,13-14H/t13-,14+/m0/s1
InChIKeyYDFLROSXCLHLJV-UONOGXRCSA-N
XLogP3.31
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole
CID 15306395
(13R,15R)-14-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8,11-hexaene
CID 15619633
2-imino-1H-anthracen-1-ol
CID 155895652
2H-benzo[g]thiochromen-2-ol
CID 141392885
(10S,11S)-10,11-dihydrobenzo[a]anthracene-10,11-diol
CID 23621324
2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one
CID 156769470
tridecacyclo[18.10.10.105,16.02,19.04,17.06,15.08,13.021,30.023,28.031,40.033,38.041,50.043,48]pentaconta-2(19),3,6,8,10,12,14,17,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaene
CID 23399582
heptacyclo[10.10.6.02,11.04,9.013,22.015,20.023,28]octacosa-2,4,6,8,10,13,15,17,19,21,25-undecaene-24,27-dione
CID 58291612
2-ethyl-4aH-benzo[b]fluorene
CID 18538172
3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),5,7,9,11,15,19,21,23,25-undecaene
CID 66664615
hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-2,4,6,8,10,15,19,21,23-nonaene-14,17-dione
CID 139244724
10-oxatetracyclo[6.5.0.02,7.09,11]trideca-1(8),2,4,6,12-pentaene;hydrate
CID 174513009

Frequently Asked Questions

What is the IUPAC name of (1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene?
The IUPAC name of (1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene (CID 135059450) is (1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene.
What is the SMILES notation for (1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene?
The canonical SMILES for (1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene is C1=C[C@@H]2O[C@@H]2c2cc3ccccc3cc21.
What is the InChIKey of (1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene?
The InChIKey is YDFLROSXCLHLJV-UONOGXRCSA-N. The full InChI is InChI=1S/C14H10O/c1-2-4-10-8-12-11(7-9(10)3-1)5-6-13-14(12)15-13/h1-8,13-14H/t13-,14+/m0/s1.
What are the key properties of (1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene?
(1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene has a molecular weight of 194.23 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene is sourced from PubChem (CID 135059450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).