(2R,4S,5R)-6-oxido-5-(6-phenylmethoxyhexyl)-3,7-dioxa-6-azoniatricyclo[4.3.0.02,4]nonane

C19H27NO4 — CID 87295900

IUPAC(2R,4S,5R)-6-oxido-5-(6-phenylmethoxyhexyl)-3,7-dioxa-6-azoniatricyclo[4.3.0.02,4]nonane
SMILES[O-][N+]12OCCC1[C@H]1O[C@H]1[C@H]2CCCCCCOCc1ccccc1
InChIInChI=1S/C19H27NO4/c21-20-16(18-19(24-18)17(20)11-13-23-20)10-6-1-2-7-12-22-14-15-8-4-3-5-9-15/h3-5,8-9,16-19H,1-2,6-7,10-14H2/t16-,17?,18+,19-,20?/m1/s1
InChIKeyYMXKCFAEDLVBBO-KBKAQKEBSA-N
MW333.43 g/mol
LogP3.32
Rot. Bonds9

About (2R,4S,5R)-6-oxido-5-(6-phenylmethoxyhexyl)-3,7-dioxa-6-azoniatricyclo[4.3.0.02,4]nonane

(2R,4S,5R)-6-oxido-5-(6-phenylmethoxyhexyl)-3,7-dioxa-6-azoniatricyclo[4.3.0.02,4]nonane (PubChem CID 87295900) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2R,4S,5R)-6-oxido-5-(6-phenylmethoxyhexyl)-3,7-dioxa-6-azoniatricyclo[4.3.0.02,4]nonane.

Molecular Properties

Compound Name(2R,4S,5R)-6-oxido-5-(6-phenylmethoxyhexyl)-3,7-dioxa-6-azoniatricyclo[4.3.0.02,4]nonane
PubChem CID87295900
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(2R,4S,5R)-6-oxido-5-(6-phenylmethoxyhexyl)-3,7-dioxa-6-azoniatricyclo[4.3.0.02,4]nonane
SMILES[O-][N+]12OCCC1[C@H]1O[C@H]1[C@H]2CCCCCCOCc1ccccc1
InChIInChI=1S/C19H27NO4/c21-20-16(18-19(24-18)17(20)11-13-23-20)10-6-1-2-7-12-22-14-15-8-4-3-5-9-15/h3-5,8-9,16-19H,1-2,6-7,10-14H2/t16-,17?,18+,19-,20?/m1/s1
InChIKeyYMXKCFAEDLVBBO-KBKAQKEBSA-N
XLogP3.32
TPSA54.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-6-oxido-5-(6-phenylmethoxyhexyl)-3,7-dioxa-6-azoniatricyclo[4.3.0.02,4]nonane?
The IUPAC name of (2R,4S,5R)-6-oxido-5-(6-phenylmethoxyhexyl)-3,7-dioxa-6-azoniatricyclo[4.3.0.02,4]nonane (CID 87295900) is (2R,4S,5R)-6-oxido-5-(6-phenylmethoxyhexyl)-3,7-dioxa-6-azoniatricyclo[4.3.0.02,4]nonane.
What is the SMILES notation for (2R,4S,5R)-6-oxido-5-(6-phenylmethoxyhexyl)-3,7-dioxa-6-azoniatricyclo[4.3.0.02,4]nonane?
The canonical SMILES for (2R,4S,5R)-6-oxido-5-(6-phenylmethoxyhexyl)-3,7-dioxa-6-azoniatricyclo[4.3.0.02,4]nonane is [O-][N+]12OCCC1[C@H]1O[C@H]1[C@H]2CCCCCCOCc1ccccc1.
What is the InChIKey of (2R,4S,5R)-6-oxido-5-(6-phenylmethoxyhexyl)-3,7-dioxa-6-azoniatricyclo[4.3.0.02,4]nonane?
The InChIKey is YMXKCFAEDLVBBO-KBKAQKEBSA-N. The full InChI is InChI=1S/C19H27NO4/c21-20-16(18-19(24-18)17(20)11-13-23-20)10-6-1-2-7-12-22-14-15-8-4-3-5-9-15/h3-5,8-9,16-19H,1-2,6-7,10-14H2/t16-,17?,18+,19-,20?/m1/s1.
What are the key properties of (2R,4S,5R)-6-oxido-5-(6-phenylmethoxyhexyl)-3,7-dioxa-6-azoniatricyclo[4.3.0.02,4]nonane?
(2R,4S,5R)-6-oxido-5-(6-phenylmethoxyhexyl)-3,7-dioxa-6-azoniatricyclo[4.3.0.02,4]nonane has a molecular weight of 333.43 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-6-oxido-5-(6-phenylmethoxyhexyl)-3,7-dioxa-6-azoniatricyclo[4.3.0.02,4]nonane is sourced from PubChem (CID 87295900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).