21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione

C21H32O4 — CID 67708903

IUPAC21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione
SMILESCC1(C)C2CC3CCCCC3CC1OC(=O)C1CCC(CC1)C(=O)O2
InChIInChI=1S/C21H32O4/c1-21(2)17-11-15-5-3-4-6-16(15)12-18(21)25-20(23)14-9-7-13(8-10-14)19(22)24-17/h13-18H,3-12H2,1-2H3
InChIKeyQJEJONFASFWWCZ-UHFFFAOYSA-N
MW348.48 g/mol
LogP4.26
Rot. Bonds

About 21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione

21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione (PubChem CID 67708903) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione.

Molecular Properties

Compound Name21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione
PubChem CID67708903
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione
SMILESCC1(C)C2CC3CCCCC3CC1OC(=O)C1CCC(CC1)C(=O)O2
InChIInChI=1S/C21H32O4/c1-21(2)17-11-15-5-3-4-6-16(15)12-18(21)25-20(23)14-9-7-13(8-10-14)19(22)24-17/h13-18H,3-12H2,1-2H3
InChIKeyQJEJONFASFWWCZ-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione?
The IUPAC name of 21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione (CID 67708903) is 21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione.
What is the SMILES notation for 21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione?
The canonical SMILES for 21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione is CC1(C)C2CC3CCCCC3CC1OC(=O)C1CCC(CC1)C(=O)O2.
What is the InChIKey of 21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione?
The InChIKey is QJEJONFASFWWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-21(2)17-11-15-5-3-4-6-16(15)12-18(21)25-20(23)14-9-7-13(8-10-14)19(22)24-17/h13-18H,3-12H2,1-2H3.
What are the key properties of 21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione?
21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione has a molecular weight of 348.48 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione is sourced from PubChem (CID 67708903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).