azocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone

C22H39NO4 — CID 23986474

IUPACazocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESCCO[C@@H]1OC(C(=O)N2CCCCCCC2)=C[C@H](C(C)(C)C)[C@H]1CCCO
InChIInChI=1S/C22H39NO4/c1-5-26-21-17(12-11-15-24)18(22(2,3)4)16-19(27-21)20(25)23-13-9-7-6-8-10-14-23/h16-18,21,24H,5-15H2,1-4H3/t17-,18+,21-/m1/s1
InChIKeyHFDXIWFQJWITBH-LVCYWYKZSA-N
MW381.56 g/mol
LogP4.11
Rot. Bonds6

About azocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone

azocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone (PubChem CID 23986474) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is azocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
PubChem CID23986474
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Nameazocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESCCO[C@@H]1OC(C(=O)N2CCCCCCC2)=C[C@H](C(C)(C)C)[C@H]1CCCO
InChIInChI=1S/C22H39NO4/c1-5-26-21-17(12-11-15-24)18(22(2,3)4)16-19(27-21)20(25)23-13-9-7-6-8-10-14-23/h16-18,21,24H,5-15H2,1-4H3/t17-,18+,21-/m1/s1
InChIKeyHFDXIWFQJWITBH-LVCYWYKZSA-N
XLogP4.11
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze azocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 23760615
[(2R,3S,4S)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone
CID 23958648
[(2S,3S,4R)-4-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone
CID 23789642
[(2R,3R,4S)-4-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone
CID 23930869
(2S,3S,4R)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 24746736
(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23847028
[(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone
CID 23760636
azocan-1-yl-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone
CID 6669251
aziridin-1-yl-[(2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
CID 23789568
azocan-1-yl-[(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
CID 6669332
[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
CID 6671044
[(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 23930963

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone?
The IUPAC name of azocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone (CID 23986474) is azocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone.
What is the SMILES notation for azocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone?
The canonical SMILES for azocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone is CCO[C@@H]1OC(C(=O)N2CCCCCCC2)=C[C@H](C(C)(C)C)[C@H]1CCCO.
What is the InChIKey of azocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone?
The InChIKey is HFDXIWFQJWITBH-LVCYWYKZSA-N. The full InChI is InChI=1S/C22H39NO4/c1-5-26-21-17(12-11-15-24)18(22(2,3)4)16-19(27-21)20(25)23-13-9-7-6-8-10-14-23/h16-18,21,24H,5-15H2,1-4H3/t17-,18+,21-/m1/s1.
What are the key properties of azocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone?
azocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone has a molecular weight of 381.56 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[(2R,3R,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone is sourced from PubChem (CID 23986474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).