5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-amine

C8H13NO3 — CID 123749123

IUPAC5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-amine
SMILESNC1COC2OC3OCCC3C12
InChIInChI=1S/C8H13NO3/c9-5-3-11-8-6(5)4-1-2-10-7(4)12-8/h4-8H,1-3,9H2
InChIKeySGEKIOHKYUEMNM-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.32
Rot. Bonds

About 5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-amine

5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-amine (PubChem CID 123749123) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-amine.

Molecular Properties

Compound Name5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-amine
PubChem CID123749123
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-amine
SMILESNC1COC2OC3OCCC3C12
InChIInChI=1S/C8H13NO3/c9-5-3-11-8-6(5)4-1-2-10-7(4)12-8/h4-8H,1-3,9H2
InChIKeySGEKIOHKYUEMNM-UHFFFAOYSA-N
XLogP-0.32
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-amine
CID 97302678
(1R,2S,3S,6R,8S)-3-methyl-5,7,9-trioxatricyclo[6.3.0.02,6]undecane
CID 130240779
(2R,6S,10R,14S)-5,7,9,11-tetraoxatetracyclo[6.6.0.02,6.010,14]tetradecane
CID 139200718
O-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl)hydroxylamine
CID 123959878
(4R,6aR)-4-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan
CID 58779336
(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-ol;(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-ol
CID 159842811
(3aR,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-ol
CID 124524160
(3aS,4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-ol
CID 69459334
2,7-dioxabicyclo[3.2.0]heptane
CID 118053300
(3aR,6aS)-4-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;ethane
CID 144768058
(3aS,6aR)-4-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;ethane
CID 144802403
(3aR,6aR)-4-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan;ethane
CID 144768068

Frequently Asked Questions

What is the IUPAC name of 5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-amine?
The IUPAC name of 5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-amine (CID 123749123) is 5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-amine.
What is the SMILES notation for 5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-amine?
The canonical SMILES for 5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-amine is NC1COC2OC3OCCC3C12.
What is the InChIKey of 5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-amine?
The InChIKey is SGEKIOHKYUEMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c9-5-3-11-8-6(5)4-1-2-10-7(4)12-8/h4-8H,1-3,9H2.
What are the key properties of 5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-amine?
5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-amine has a molecular weight of 171.20 g/mol, XLogP of -0.32, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-amine is sourced from PubChem (CID 123749123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).