(1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione

C20H14O6 — CID 11233399

IUPAC(1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
SMILESO=C1CC[C@H](c2ccc(O)c3c2C(=O)[C@@H]2O[C@@H]2C3=O)c2cccc(O)c21
InChIInChI=1S/C20H14O6/c21-11-3-1-2-9-8(4-6-12(22)14(9)11)10-5-7-13(23)16-15(10)17(24)19-20(26-19)18(16)25/h1-3,5,7-8,19-21,23H,4,6H2/t8-,19-,20+/m0/s1
InChIKeyMQBNXACTQPQCQX-JMBWCGFRSA-N
MW350.33 g/mol
LogP2.35
Rot. Bonds1

About (1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione

(1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione (PubChem CID 11233399) has the molecular formula C20H14O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is (1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name(1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
PubChem CID11233399
Molecular FormulaC20H14O6
Molecular Weight350.33 g/mol
Exact Mass350.08
IUPAC Name(1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
SMILESO=C1CC[C@H](c2ccc(O)c3c2C(=O)[C@@H]2O[C@@H]2C3=O)c2cccc(O)c21
InChIInChI=1S/C20H14O6/c21-11-3-1-2-9-8(4-6-12(22)14(9)11)10-5-7-13(23)16-15(10)17(24)19-20(26-19)18(16)25/h1-3,5,7-8,19-21,23H,4,6H2/t8-,19-,20+/m0/s1
InChIKeyMQBNXACTQPQCQX-JMBWCGFRSA-N
XLogP2.35
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of (1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione (CID 11233399) is (1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for (1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for (1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione is O=C1CC[C@H](c2ccc(O)c3c2C(=O)[C@@H]2O[C@@H]2C3=O)c2cccc(O)c21.
What is the InChIKey of (1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is MQBNXACTQPQCQX-JMBWCGFRSA-N. The full InChI is InChI=1S/C20H14O6/c21-11-3-1-2-9-8(4-6-12(22)14(9)11)10-5-7-13(23)16-15(10)17(24)19-20(26-19)18(16)25/h1-3,5,7-8,19-21,23H,4,6H2/t8-,19-,20+/m0/s1.
What are the key properties of (1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione?
(1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 350.33 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,7aR)-3-hydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 11233399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).