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

C16H21NO5 — CID 11185870

IUPAC(2R)-2-[(1R,4S,5R,6S)-5-hydroxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde
SMILESCN1O[C@H]2CO[C@H]([C@H](C=O)OCc3ccccc3)[C@H](O)[C@@H]1C2
InChIInChI=1S/C16H21NO5/c1-17-13-7-12(22-17)10-21-16(15(13)19)14(8-18)20-9-11-5-3-2-4-6-11/h2-6,8,12-16,19H,7,9-10H2,1H3/t12-,13+,14+,15-,16-/m1/s1
InChIKeyOHDIHWBTPSFLSO-LYYZXLFJSA-N
MW307.35 g/mol
LogP0.53
Rot. Bonds5

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

(2R)-2-[(1R,4S,5R,6S)-5-hydroxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde (PubChem CID 11185870) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2R)-2-[(1R,4S,5R,6S)-5-hydroxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde.

Molecular Properties

Compound Name(2R)-2-[(1R,4S,5R,6S)-5-hydroxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde
PubChem CID11185870
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(2R)-2-[(1R,4S,5R,6S)-5-hydroxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde
SMILESCN1O[C@H]2CO[C@H]([C@H](C=O)OCc3ccccc3)[C@H](O)[C@@H]1C2
InChIInChI=1S/C16H21NO5/c1-17-13-7-12(22-17)10-21-16(15(13)19)14(8-18)20-9-11-5-3-2-4-6-11/h2-6,8,12-16,19H,7,9-10H2,1H3/t12-,13+,14+,15-,16-/m1/s1
InChIKeyOHDIHWBTPSFLSO-LYYZXLFJSA-N
XLogP0.53
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[(1R,4S,5R,6S)-5-hydroxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde with MolForge

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Related Compounds

methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate
CID 53342017
ethyl (2R)-2-[(3aR,6S,6aS)-1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate
CID 10524495
ethyl (2R)-2-[(3aR,6S,6aS)-1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate
CID 15351576
ethyl (2R)-2-[(3aR,6S,6aS)-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-6-yl]-2-prop-2-enoxyacetate
CID 21672334
(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
(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)-5-hydroxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde?
The IUPAC name of (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) is (2R)-2-[(1R,4S,5R,6S)-5-hydroxy-7-methyl-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)-5-hydroxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde?
The canonical SMILES for (2R)-2-[(1R,4S,5R,6S)-5-hydroxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde is CN1O[C@H]2CO[C@H]([C@H](C=O)OCc3ccccc3)[C@H](O)[C@@H]1C2.
What is the InChIKey of (2R)-2-[(1R,4S,5R,6S)-5-hydroxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde?
The InChIKey is OHDIHWBTPSFLSO-LYYZXLFJSA-N. The full InChI is InChI=1S/C16H21NO5/c1-17-13-7-12(22-17)10-21-16(15(13)19)14(8-18)20-9-11-5-3-2-4-6-11/h2-6,8,12-16,19H,7,9-10H2,1H3/t12-,13+,14+,15-,16-/m1/s1.
What are the key properties of (2R)-2-[(1R,4S,5R,6S)-5-hydroxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde?
(2R)-2-[(1R,4S,5R,6S)-5-hydroxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde has a molecular weight of 307.35 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,4S,5R,6S)-5-hydroxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]-2-phenylmethoxyacetaldehyde is sourced from PubChem (CID 11185870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).