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

C25H35NO6 — CID 6669332

IUPACazocan-1-yl-[(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESCCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](c2ccc3c(c2)OCO3)[C@H]1CCCO
InChIInChI=1S/C25H35NO6/c1-2-29-25-19(9-8-14-27)20(18-10-11-21-22(15-18)31-17-30-21)16-23(32-25)24(28)26-12-6-4-3-5-7-13-26/h10-11,15-16,19-20,25,27H,2-9,12-14,17H2,1H3/t19-,20+,25+/m1/s1
InChIKeyMNYLSMIPGVQKBP-RNHFSVANSA-N
MW445.56 g/mol
LogP3.96
Rot. Bonds7

About 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

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 (PubChem CID 6669332) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameazocan-1-yl-[(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
PubChem CID6669332
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Nameazocan-1-yl-[(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESCCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](c2ccc3c(c2)OCO3)[C@H]1CCCO
InChIInChI=1S/C25H35NO6/c1-2-29-25-19(9-8-14-27)20(18-10-11-21-22(15-18)31-17-30-21)16-23(32-25)24(28)26-12-6-4-3-5-7-13-26/h10-11,15-16,19-20,25,27H,2-9,12-14,17H2,1H3/t19-,20+,25+/m1/s1
InChIKeyMNYLSMIPGVQKBP-RNHFSVANSA-N
XLogP3.96
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone
CID 23760636
[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 6668720
methyl 4-[(2R,3R,4S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6668454
methyl 4-[(2S,3S,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6671416
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
8-[(2S,3R,4R)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 6670819
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930923
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]methanone
CID 6667313
[(2R,3S,4S)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
CID 23847065
[(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
CID 23847135
[(3S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 71121890
[(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 23818507

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCO[C@H]1OC(C(=O)N2CCCCCCC2)=C[C@@H](c2ccc3c(c2)OCO3)[C@H]1CCCO.
What is the InChIKey of 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?
The InChIKey is MNYLSMIPGVQKBP-RNHFSVANSA-N. The full InChI is InChI=1S/C25H35NO6/c1-2-29-25-19(9-8-14-27)20(18-10-11-21-22(15-18)31-17-30-21)16-23(32-25)24(28)26-12-6-4-3-5-7-13-26/h10-11,15-16,19-20,25,27H,2-9,12-14,17H2,1H3/t19-,20+,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 445.56 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6669332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).