9-hydroxy-1-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

C23H38O6 — CID 122544599

IUPAC9-hydroxy-1-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCCCCCCCCCCCCCOCC12OC(CC1O)C1C(=O)OC(=O)C12
InChIInChI=1S/C23H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-16-23-18(24)15-17(29-23)19-20(23)22(26)28-21(19)25/h17-20,24H,2-16H2,1H3
InChIKeyMACDXGFWURXALY-UHFFFAOYSA-N
MW410.55 g/mol
LogP3.92
Rot. Bonds15

About 9-hydroxy-1-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

9-hydroxy-1-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 122544599) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is 9-hydroxy-1-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name9-hydroxy-1-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID122544599
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Name9-hydroxy-1-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCCCCCCCCCCCCCOCC12OC(CC1O)C1C(=O)OC(=O)C12
InChIInChI=1S/C23H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-16-23-18(24)15-17(29-23)19-20(23)22(26)28-21(19)25/h17-20,24H,2-16H2,1H3
InChIKeyMACDXGFWURXALY-UHFFFAOYSA-N
XLogP3.92
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-1-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 9-hydroxy-1-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 122544599) is 9-hydroxy-1-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 9-hydroxy-1-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 9-hydroxy-1-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is CCCCCCCCCCCCCCOCC12OC(CC1O)C1C(=O)OC(=O)C12.
What is the InChIKey of 9-hydroxy-1-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is MACDXGFWURXALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27-16-23-18(24)15-17(29-23)19-20(23)22(26)28-21(19)25/h17-20,24H,2-16H2,1H3.
What are the key properties of 9-hydroxy-1-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
9-hydroxy-1-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 410.55 g/mol, XLogP of 3.92, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-1-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 122544599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).