dimethyl 2-(9H-xanthen-9-yl)propanedioate

C18H16O5 — CID 14317249

IUPACdimethyl 2-(9H-xanthen-9-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H16O5/c1-21-17(19)16(18(20)22-2)15-11-7-3-5-9-13(11)23-14-10-6-4-8-12(14)15/h3-10,15-16H,1-2H3
InChIKeyOWSFAJYIBVHRHS-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.89
Rot. Bonds3

About dimethyl 2-(9H-xanthen-9-yl)propanedioate

dimethyl 2-(9H-xanthen-9-yl)propanedioate (PubChem CID 14317249) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is dimethyl 2-(9H-xanthen-9-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(9H-xanthen-9-yl)propanedioate
PubChem CID14317249
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Namedimethyl 2-(9H-xanthen-9-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H16O5/c1-21-17(19)16(18(20)22-2)15-11-7-3-5-9-13(11)23-14-10-6-4-8-12(14)15/h3-10,15-16H,1-2H3
InChIKeyOWSFAJYIBVHRHS-UHFFFAOYSA-N
XLogP2.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(9H-xanthen-9-yl)propanedioate?
The IUPAC name of dimethyl 2-(9H-xanthen-9-yl)propanedioate (CID 14317249) is dimethyl 2-(9H-xanthen-9-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(9H-xanthen-9-yl)propanedioate?
The canonical SMILES for dimethyl 2-(9H-xanthen-9-yl)propanedioate is COC(=O)C(C(=O)OC)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of dimethyl 2-(9H-xanthen-9-yl)propanedioate?
The InChIKey is OWSFAJYIBVHRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-21-17(19)16(18(20)22-2)15-11-7-3-5-9-13(11)23-14-10-6-4-8-12(14)15/h3-10,15-16H,1-2H3.
What are the key properties of dimethyl 2-(9H-xanthen-9-yl)propanedioate?
dimethyl 2-(9H-xanthen-9-yl)propanedioate has a molecular weight of 312.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(9H-xanthen-9-yl)propanedioate is sourced from PubChem (CID 14317249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).