10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione

C18H24O7 — CID 85390810

IUPAC10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione
SMILESCOC1(OC)C(=O)C2C=C(C3OCC(C)(C)CO3)C1C1OC(=O)CC21
InChIInChI=1S/C18H24O7/c1-17(2)7-23-16(24-8-17)11-5-10-9-6-12(19)25-14(9)13(11)18(21-3,22-4)15(10)20/h5,9-10,13-14,16H,6-8H2,1-4H3
InChIKeyUDPKROGQUDNJIS-UHFFFAOYSA-N
MW352.38 g/mol
LogP1.06
Rot. Bonds3

About 10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione

10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione (PubChem CID 85390810) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is 10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione.

Molecular Properties

Compound Name10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione
PubChem CID85390810
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione
SMILESCOC1(OC)C(=O)C2C=C(C3OCC(C)(C)CO3)C1C1OC(=O)CC21
InChIInChI=1S/C18H24O7/c1-17(2)7-23-16(24-8-17)11-5-10-9-6-12(19)25-14(9)13(11)18(21-3,22-4)15(10)20/h5,9-10,13-14,16H,6-8H2,1-4H3
InChIKeyUDPKROGQUDNJIS-UHFFFAOYSA-N
XLogP1.06
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione?
The IUPAC name of 10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione (CID 85390810) is 10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione.
What is the SMILES notation for 10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione?
The canonical SMILES for 10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione is COC1(OC)C(=O)C2C=C(C3OCC(C)(C)CO3)C1C1OC(=O)CC21.
What is the InChIKey of 10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione?
The InChIKey is UDPKROGQUDNJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O7/c1-17(2)7-23-16(24-8-17)11-5-10-9-6-12(19)25-14(9)13(11)18(21-3,22-4)15(10)20/h5,9-10,13-14,16H,6-8H2,1-4H3.
What are the key properties of 10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione?
10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione has a molecular weight of 352.38 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxy-3-oxatricyclo[5.2.2.02,6]undec-10-ene-4,8-dione is sourced from PubChem (CID 85390810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).