(1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde

C21H27NO5 — CID 16724818

IUPAC(1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde
SMILESCC(C)(C)[C@@H]1OC[C@]2(C=O)N1C(=O)[C@@H]1C[C@H](OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C21H27NO5/c1-19(2,3)18-22-17(24)15-10-16(25-11-14-8-6-5-7-9-14)27-20(15,4)21(22,12-23)13-26-18/h5-9,12,15-16,18H,10-11,13H2,1-4H3/t15-,16+,18-,20-,21-/m0/s1
InChIKeyCQNONFJTLPCXMG-OKSLILNBSA-N
MW373.45 g/mol
LogP2.51
Rot. Bonds4

About (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde

(1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde (PubChem CID 16724818) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde
PubChem CID16724818
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde
SMILESCC(C)(C)[C@@H]1OC[C@]2(C=O)N1C(=O)[C@@H]1C[C@H](OCc3ccccc3)O[C@@]12C
InChIInChI=1S/C21H27NO5/c1-19(2,3)18-22-17(24)15-10-16(25-11-14-8-6-5-7-9-14)27-20(15,4)21(22,12-23)13-26-18/h5-9,12,15-16,18H,10-11,13H2,1-4H3/t15-,16+,18-,20-,21-/m0/s1
InChIKeyCQNONFJTLPCXMG-OKSLILNBSA-N
XLogP2.51
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde?
The IUPAC name of (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde (CID 16724818) is (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde.
What is the SMILES notation for (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde?
The canonical SMILES for (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde is CC(C)(C)[C@@H]1OC[C@]2(C=O)N1C(=O)[C@@H]1C[C@H](OCc3ccccc3)O[C@@]12C.
What is the InChIKey of (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde?
The InChIKey is CQNONFJTLPCXMG-OKSLILNBSA-N. The full InChI is InChI=1S/C21H27NO5/c1-19(2,3)18-22-17(24)15-10-16(25-11-14-8-6-5-7-9-14)27-20(15,4)21(22,12-23)13-26-18/h5-9,12,15-16,18H,10-11,13H2,1-4H3/t15-,16+,18-,20-,21-/m0/s1.
What are the key properties of (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde?
(1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde has a molecular weight of 373.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde is sourced from PubChem (CID 16724818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).