7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate

C25H37NO6 — CID 159547648

IUPAC7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate
SMILESNC1CC2COCC(C1)C2O.O=C(CC1CC2COCC(C1)C2O)OCc1ccccc1
InChIInChI=1S/C17H22O4.C8H15NO2/c18-16(21-9-12-4-2-1-3-5-12)8-13-6-14-10-20-11-15(7-13)17(14)19;9-7-1-5-3-11-4-6(2-7)8(5)10/h1-5,13-15,17,19H,6-11H2;5-8,10H,1-4,9H2
InChIKeyMEZPEQHOGYKAKJ-UHFFFAOYSA-N
MW447.57 g/mol
LogP1.88
Rot. Bonds4

About 7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate

7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate (PubChem CID 159547648) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is 7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate.

Molecular Properties

Compound Name7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate
PubChem CID159547648
Molecular FormulaC25H37NO6
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Name7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate
SMILESNC1CC2COCC(C1)C2O.O=C(CC1CC2COCC(C1)C2O)OCc1ccccc1
InChIInChI=1S/C17H22O4.C8H15NO2/c18-16(21-9-12-4-2-1-3-5-12)8-13-6-14-10-20-11-15(7-13)17(14)19;9-7-1-5-3-11-4-6(2-7)8(5)10/h1-5,13-15,17,19H,6-11H2;5-8,10H,1-4,9H2
InChIKeyMEZPEQHOGYKAKJ-UHFFFAOYSA-N
XLogP1.88
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate with MolForge

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Related Compounds

benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937213
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
CID 135265580
benzyl 2-[(4R)-2-hydroxy-1,3-oxazolidin-4-yl]acetate
CID 170406957
cis-(1R,3S)-3-(2-oxo-2-phenylmethoxyethyl)cyclohexane-1-carboxylic acid
CID 158241245
benzyl 2-[(3S)-3-amino-2-oxocyclopentyl]acetate;hydrochloride
CID 70023874
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
benzyl N-[(3R,4S)-4-aminooxolan-3-yl]carbamate
CID 121451593
benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate
CID 158241246
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
CID 11172363

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate?
The IUPAC name of 7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate (CID 159547648) is 7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate.
What is the SMILES notation for 7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate?
The canonical SMILES for 7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate is NC1CC2COCC(C1)C2O.O=C(CC1CC2COCC(C1)C2O)OCc1ccccc1.
What is the InChIKey of 7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate?
The InChIKey is MEZPEQHOGYKAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4.C8H15NO2/c18-16(21-9-12-4-2-1-3-5-12)8-13-6-14-10-20-11-15(7-13)17(14)19;9-7-1-5-3-11-4-6(2-7)8(5)10/h1-5,13-15,17,19H,6-11H2;5-8,10H,1-4,9H2.
What are the key properties of 7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate?
7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate has a molecular weight of 447.57 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-oxabicyclo[3.3.1]nonan-9-ol;benzyl 2-(9-hydroxy-3-oxabicyclo[3.3.1]nonan-7-yl)acetate is sourced from PubChem (CID 159547648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).