(2R)-2-[(1R,4S,5R,6S)-7-methyl-5-prop-2-enoxy-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde

C19H25NO5 — CID 102014088

IUPAC(2R)-2-[(1R,4S,5R,6S)-7-methyl-5-prop-2-enoxy-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde
SMILESC=CCO[C@H]1[C@@H]([C@H](C=O)OCc2ccccc2)OC[C@H]2C[C@@H]1N(C)O2
InChIInChI=1S/C19H25NO5/c1-3-9-22-18-16-10-15(25-20(16)2)13-24-19(18)17(11-21)23-12-14-7-5-4-6-8-14/h3-8,11,15-19H,1,9-10,12-13H2,2H3/t15-,16+,17+,18-,19-/m1/s1
InChIKeyCYCMCKSXEDHKAX-ICBNADEASA-N
MW347.41 g/mol
LogP1.75
Rot. Bonds8

About (2R)-2-[(1R,4S,5R,6S)-7-methyl-5-prop-2-enoxy-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde

(2R)-2-[(1R,4S,5R,6S)-7-methyl-5-prop-2-enoxy-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde (PubChem CID 102014088) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (2R)-2-[(1R,4S,5R,6S)-7-methyl-5-prop-2-enoxy-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde.

Molecular Properties

Compound Name(2R)-2-[(1R,4S,5R,6S)-7-methyl-5-prop-2-enoxy-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde
PubChem CID102014088
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(2R)-2-[(1R,4S,5R,6S)-7-methyl-5-prop-2-enoxy-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde
SMILESC=CCO[C@H]1[C@@H]([C@H](C=O)OCc2ccccc2)OC[C@H]2C[C@@H]1N(C)O2
InChIInChI=1S/C19H25NO5/c1-3-9-22-18-16-10-15(25-20(16)2)13-24-19(18)17(11-21)23-12-14-7-5-4-6-8-14/h3-8,11,15-19H,1,9-10,12-13H2,2H3/t15-,16+,17+,18-,19-/m1/s1
InChIKeyCYCMCKSXEDHKAX-ICBNADEASA-N
XLogP1.75
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924166
(3R,3aR,6aR)-2-methyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 134924660
(2R)-2-[(1R,4S,5R,6S)-5-hydroxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde
CID 11185870
(1S,2R,3R,6R)-3-hydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonan-4-one
CID 102157035

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,4S,5R,6S)-7-methyl-5-prop-2-enoxy-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde?
The IUPAC name of (2R)-2-[(1R,4S,5R,6S)-7-methyl-5-prop-2-enoxy-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde (CID 102014088) is (2R)-2-[(1R,4S,5R,6S)-7-methyl-5-prop-2-enoxy-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde.
What is the SMILES notation for (2R)-2-[(1R,4S,5R,6S)-7-methyl-5-prop-2-enoxy-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde?
The canonical SMILES for (2R)-2-[(1R,4S,5R,6S)-7-methyl-5-prop-2-enoxy-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde is C=CCO[C@H]1[C@@H]([C@H](C=O)OCc2ccccc2)OC[C@H]2C[C@@H]1N(C)O2.
What is the InChIKey of (2R)-2-[(1R,4S,5R,6S)-7-methyl-5-prop-2-enoxy-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde?
The InChIKey is CYCMCKSXEDHKAX-ICBNADEASA-N. The full InChI is InChI=1S/C19H25NO5/c1-3-9-22-18-16-10-15(25-20(16)2)13-24-19(18)17(11-21)23-12-14-7-5-4-6-8-14/h3-8,11,15-19H,1,9-10,12-13H2,2H3/t15-,16+,17+,18-,19-/m1/s1.
What are the key properties of (2R)-2-[(1R,4S,5R,6S)-7-methyl-5-prop-2-enoxy-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde?
(2R)-2-[(1R,4S,5R,6S)-7-methyl-5-prop-2-enoxy-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde has a molecular weight of 347.41 g/mol, XLogP of 1.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,4S,5R,6S)-7-methyl-5-prop-2-enoxy-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde is sourced from PubChem (CID 102014088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).