4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione

C17H14O4 — CID 14314340

IUPAC4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione
SMILESO=C1c2c(c(O)c3ccccc3c2O)C(=O)C12CCCC2
InChIInChI=1S/C17H14O4/c18-13-9-5-1-2-6-10(9)14(19)12-11(13)15(20)17(16(12)21)7-3-4-8-17/h1-2,5-6,18-19H,3-4,7-8H2
InChIKeyNZDDRJVEAKAJKD-UHFFFAOYSA-N
MW282.29 g/mol
LogP3.19
Rot. Bonds

About 4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione

4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione (PubChem CID 14314340) has the molecular formula C17H14O4 and a molecular weight of 282.29 g/mol. Its IUPAC name is 4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione.

Molecular Properties

Compound Name4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione
PubChem CID14314340
Molecular FormulaC17H14O4
Molecular Weight282.29 g/mol
Exact Mass282.09
IUPAC Name4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione
SMILESO=C1c2c(c(O)c3ccccc3c2O)C(=O)C12CCCC2
InChIInChI=1S/C17H14O4/c18-13-9-5-1-2-6-10(9)14(19)12-11(13)15(20)17(16(12)21)7-3-4-8-17/h1-2,5-6,18-19H,3-4,7-8H2
InChIKeyNZDDRJVEAKAJKD-UHFFFAOYSA-N
XLogP3.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione?
The IUPAC name of 4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione (CID 14314340) is 4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione.
What is the SMILES notation for 4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione?
The canonical SMILES for 4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione is O=C1c2c(c(O)c3ccccc3c2O)C(=O)C12CCCC2.
What is the InChIKey of 4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione?
The InChIKey is NZDDRJVEAKAJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c18-13-9-5-1-2-6-10(9)14(19)12-11(13)15(20)17(16(12)21)7-3-4-8-17/h1-2,5-6,18-19H,3-4,7-8H2.
What are the key properties of 4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione?
4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione has a molecular weight of 282.29 g/mol, XLogP of 3.19, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dihydroxyspiro[cyclopenta[b]naphthalene-2,1'-cyclopentane]-1,3-dione is sourced from PubChem (CID 14314340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).