5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H16O5 — CID 54685895

IUPAC5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(O)Cc2cccc3ccccc23)C(=O)O1
InChIInChI=1S/C18H16O5/c1-18(2)22-16(20)15(17(21)23-18)14(19)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9,19H,10H2,1-2H3
InChIKeyJPNDJEQNRSOARA-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.03
Rot. Bonds2

About 5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 54685895) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID54685895
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C(O)Cc2cccc3ccccc23)C(=O)O1
InChIInChI=1S/C18H16O5/c1-18(2)22-16(20)15(17(21)23-18)14(19)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9,19H,10H2,1-2H3
InChIKeyJPNDJEQNRSOARA-UHFFFAOYSA-N
XLogP3.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 54685895) is 5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C(O)Cc2cccc3ccccc23)C(=O)O1.
What is the InChIKey of 5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is JPNDJEQNRSOARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-18(2)22-16(20)15(17(21)23-18)14(19)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9,19H,10H2,1-2H3.
What are the key properties of 5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 312.32 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxy-2-naphthalen-1-ylethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 54685895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).