1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate

C17H29NO5 — CID 58935229

IUPAC1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(CN1CCOCCOCC1)OC(=O)C1CC2CCC1O2
InChIInChI=1S/C17H29NO5/c1-2-13(12-18-5-7-20-9-10-21-8-6-18)23-17(19)15-11-14-3-4-16(15)22-14/h13-16H,2-12H2,1H3
InChIKeyQPCCLNSVGNXKAM-UHFFFAOYSA-N
MW327.42 g/mol
LogP1.22
Rot. Bonds5

About 1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate

1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58935229) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is 1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58935229
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(CN1CCOCCOCC1)OC(=O)C1CC2CCC1O2
InChIInChI=1S/C17H29NO5/c1-2-13(12-18-5-7-20-9-10-21-8-6-18)23-17(19)15-11-14-3-4-16(15)22-14/h13-16H,2-12H2,1H3
InChIKeyQPCCLNSVGNXKAM-UHFFFAOYSA-N
XLogP1.22
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 58935229) is 1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate is CCC(CN1CCOCCOCC1)OC(=O)C1CC2CCC1O2.
What is the InChIKey of 1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QPCCLNSVGNXKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO5/c1-2-13(12-18-5-7-20-9-10-21-8-6-18)23-17(19)15-11-14-3-4-16(15)22-14/h13-16H,2-12H2,1H3.
What are the key properties of 1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate?
1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4,7-dioxazonan-7-yl)butan-2-yl 7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58935229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).