(4R,7S,11R)-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride

C9H14ClNO2 — CID 11790305

IUPAC(4R,7S,11R)-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride
SMILESO=C1O[C@@H]2CC[NH+]3CCC[C@H]1[C@H]23.[Cl-]
InChIInChI=1S/C9H13NO2.ClH/c11-9-6-2-1-4-10-5-3-7(12-9)8(6)10;/h6-8H,1-5H2;1H/t6-,7+,8+;/m0./s1
InChIKeyWGPVXRKVDZFDRS-HNPMAXIBSA-N
MW203.67 g/mol
LogP-4.02
Rot. Bonds

About (4R,7S,11R)-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride

(4R,7S,11R)-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride (PubChem CID 11790305) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is (4R,7S,11R)-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride.

Molecular Properties

Compound Name(4R,7S,11R)-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride
PubChem CID11790305
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Name(4R,7S,11R)-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride
SMILESO=C1O[C@@H]2CC[NH+]3CCC[C@H]1[C@H]23.[Cl-]
InChIInChI=1S/C9H13NO2.ClH/c11-9-6-2-1-4-10-5-3-7(12-9)8(6)10;/h6-8H,1-5H2;1H/t6-,7+,8+;/m0./s1
InChIKeyWGPVXRKVDZFDRS-HNPMAXIBSA-N
XLogP-4.02
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 5-4.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-one
CID 10954708
(3R,3aR,6aS)-3-propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-ium-2-one chloride
CID 10954707
(4R,7S,11R)-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one
CID 10975859
(4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride
CID 11075479
(4R,7R,11S)-7-chloro-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one
CID 11075480
3-Propyl-3,3a,4,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-one
CID 85344653
(4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one
CID 131858810

Frequently Asked Questions

What is the IUPAC name of (4R,7S,11R)-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride?
The IUPAC name of (4R,7S,11R)-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride (CID 11790305) is (4R,7S,11R)-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride.
What is the SMILES notation for (4R,7S,11R)-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride?
The canonical SMILES for (4R,7S,11R)-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride is O=C1O[C@@H]2CC[NH+]3CCC[C@H]1[C@H]23.[Cl-].
What is the InChIKey of (4R,7S,11R)-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride?
The InChIKey is WGPVXRKVDZFDRS-HNPMAXIBSA-N. The full InChI is InChI=1S/C9H13NO2.ClH/c11-9-6-2-1-4-10-5-3-7(12-9)8(6)10;/h6-8H,1-5H2;1H/t6-,7+,8+;/m0./s1.
What are the key properties of (4R,7S,11R)-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride?
(4R,7S,11R)-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride has a molecular weight of 203.67 g/mol, XLogP of -4.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,11R)-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride is sourced from PubChem (CID 11790305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).