(4aS,8aR)-5,8-dihydroxy-4a,8a-dihydronaphthalene-1,4-dione

C10H8O4 — CID 818393

IUPAC(4aS,8aR)-5,8-dihydroxy-4a,8a-dihydronaphthalene-1,4-dione
SMILESO=C1C=CC(=O)[C@H]2C(O)=CC=C(O)[C@@H]12
InChIInChI=1S/C10H8O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,9-12H/t9-,10+
InChIKeyYBSPYLIZIRGBHN-AOOOYVTPSA-N
MW192.17 g/mol
LogP0.82
Rot. Bonds

About (4aS,8aR)-5,8-dihydroxy-4a,8a-dihydronaphthalene-1,4-dione

(4aS,8aR)-5,8-dihydroxy-4a,8a-dihydronaphthalene-1,4-dione (PubChem CID 818393) has the molecular formula C10H8O4 and a molecular weight of 192.17 g/mol. Its IUPAC name is (4aS,8aR)-5,8-dihydroxy-4a,8a-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,8aR)-5,8-dihydroxy-4a,8a-dihydronaphthalene-1,4-dione
PubChem CID818393
Molecular FormulaC10H8O4
Molecular Weight192.17 g/mol
Exact Mass192.04
IUPAC Name(4aS,8aR)-5,8-dihydroxy-4a,8a-dihydronaphthalene-1,4-dione
SMILESO=C1C=CC(=O)[C@H]2C(O)=CC=C(O)[C@@H]12
InChIInChI=1S/C10H8O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,9-12H/t9-,10+
InChIKeyYBSPYLIZIRGBHN-AOOOYVTPSA-N
XLogP0.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-5,8-dihydroxy-4a,8a-dihydronaphthalene-1,4-dione?
The IUPAC name of (4aS,8aR)-5,8-dihydroxy-4a,8a-dihydronaphthalene-1,4-dione (CID 818393) is (4aS,8aR)-5,8-dihydroxy-4a,8a-dihydronaphthalene-1,4-dione.
What is the SMILES notation for (4aS,8aR)-5,8-dihydroxy-4a,8a-dihydronaphthalene-1,4-dione?
The canonical SMILES for (4aS,8aR)-5,8-dihydroxy-4a,8a-dihydronaphthalene-1,4-dione is O=C1C=CC(=O)[C@H]2C(O)=CC=C(O)[C@@H]12.
What is the InChIKey of (4aS,8aR)-5,8-dihydroxy-4a,8a-dihydronaphthalene-1,4-dione?
The InChIKey is YBSPYLIZIRGBHN-AOOOYVTPSA-N. The full InChI is InChI=1S/C10H8O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,9-12H/t9-,10+.
What are the key properties of (4aS,8aR)-5,8-dihydroxy-4a,8a-dihydronaphthalene-1,4-dione?
(4aS,8aR)-5,8-dihydroxy-4a,8a-dihydronaphthalene-1,4-dione has a molecular weight of 192.17 g/mol, XLogP of 0.82, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-5,8-dihydroxy-4a,8a-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 818393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).