8,8,12,16-tetramethyl-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C26H37NO4 — CID 54104330

IUPAC8,8,12,16-tetramethyl-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1CCCC2(C)OC2CC(C=Cc2ccccn2)OC(=O)CCC(C)(C)C(=O)CC1
InChIInChI=1S/C26H37NO4/c1-19-8-7-15-26(4)23(31-26)18-21(12-11-20-9-5-6-17-27-20)30-24(29)14-16-25(2,3)22(28)13-10-19/h5-6,9,11-12,17,19,21,23H,7-8,10,13-16,18H2,1-4H3
InChIKeyNCRBCASDCUMKMW-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.53
Rot. Bonds2

About 8,8,12,16-tetramethyl-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

8,8,12,16-tetramethyl-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 54104330) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is 8,8,12,16-tetramethyl-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name8,8,12,16-tetramethyl-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID54104330
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Name8,8,12,16-tetramethyl-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1CCCC2(C)OC2CC(C=Cc2ccccn2)OC(=O)CCC(C)(C)C(=O)CC1
InChIInChI=1S/C26H37NO4/c1-19-8-7-15-26(4)23(31-26)18-21(12-11-20-9-5-6-17-27-20)30-24(29)14-16-25(2,3)22(28)13-10-19/h5-6,9,11-12,17,19,21,23H,7-8,10,13-16,18H2,1-4H3
InChIKeyNCRBCASDCUMKMW-UHFFFAOYSA-N
XLogP5.53
TPSA68.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,8,12,16-tetramethyl-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of 8,8,12,16-tetramethyl-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 54104330) is 8,8,12,16-tetramethyl-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for 8,8,12,16-tetramethyl-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for 8,8,12,16-tetramethyl-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC1CCCC2(C)OC2CC(C=Cc2ccccn2)OC(=O)CCC(C)(C)C(=O)CC1.
What is the InChIKey of 8,8,12,16-tetramethyl-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is NCRBCASDCUMKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4/c1-19-8-7-15-26(4)23(31-26)18-21(12-11-20-9-5-6-17-27-20)30-24(29)14-16-25(2,3)22(28)13-10-19/h5-6,9,11-12,17,19,21,23H,7-8,10,13-16,18H2,1-4H3.
What are the key properties of 8,8,12,16-tetramethyl-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
8,8,12,16-tetramethyl-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 427.59 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,12,16-tetramethyl-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 54104330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).