[(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate

C24H31NO10 — CID 11092219

IUPAC[(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC[C@@H]2C[C@H]([C@@H]1OC(C)=O)N(Cc1ccccc1)O2
InChIInChI=1S/C24H31NO10/c1-14(26)30-13-21(32-15(2)27)23(34-17(4)29)24-22(33-16(3)28)20-10-19(12-31-24)35-25(20)11-18-8-6-5-7-9-18/h5-9,19-24H,10-13H2,1-4H3/t19-,20+,21+,22-,23+,24+/m0/s1
InChIKeyBXGWNFHRXZGCEG-PAXOCGFSSA-N
MW493.51 g/mol
LogP1.32
Rot. Bonds9

About [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate

[(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate (PubChem CID 11092219) has the molecular formula C24H31NO10 and a molecular weight of 493.51 g/mol. Its IUPAC name is [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate.

Molecular Properties

Compound Name[(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate
PubChem CID11092219
Molecular FormulaC24H31NO10
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC Name[(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC[C@@H]2C[C@H]([C@@H]1OC(C)=O)N(Cc1ccccc1)O2
InChIInChI=1S/C24H31NO10/c1-14(26)30-13-21(32-15(2)27)23(34-17(4)29)24-22(33-16(3)28)20-10-19(12-31-24)35-25(20)11-18-8-6-5-7-9-18/h5-9,19-24H,10-13H2,1-4H3/t19-,20+,21+,22-,23+,24+/m0/s1
InChIKeyBXGWNFHRXZGCEG-PAXOCGFSSA-N
XLogP1.32
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate 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,3R)-2,3-diacetyloxy-3-[(1S,4S,5R,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate
CID 383843
(3R,3aR,6aS)-2-[(1R)-1-phenylethyl]-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3a,6a-dihydro-3H-[1,3]dioxolo[4,5-d][1,2]oxazol-5-one
CID 10861032
[(2R,3R,4S,5S)-3,4-diacetyloxy-1-benzyl-5-methylpyrrolidin-2-yl]methyl acetate
CID 139051609
(1R,2S,4S,8S,9R,12S)-14-benzyl-6,6-dimethyl-3,5,7,10,13-pentaoxa-14-azatetracyclo[10.2.1.02,9.04,8]pentadecane
CID 139090985
Oxazocinyl acetate
CID 139094060
[(3aS,4R,5S,6R,6aS)-5,6-diacetyloxy-1-benzyl-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazol-4-yl] acetate
CID 139206620
[3,4,5-Triacetyloxy-6-[benzyl(hydroxy)amino]oxan-2-yl]methyl acetate
CID 341150
[2,3-Diacetoxy-3-(5-acetoxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl)propyl] acetate
CID 495905
(1S,4S,6R)-8-benzyl-4-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane
CID 10014214
(1S,5S,6R)-8-benzyl-5-methyl-3,7-dioxa-8-azabicyclo[4.2.1]nonane
CID 10036969
(1'S,6'R)-8'-benzylspiro[1,3-dioxolane-4,5'-3,7-dioxa-8-azabicyclo[4.2.1]nonane]
CID 10016345
[[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enyl]-benzylamino] acetate
CID 10523635

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate?
The IUPAC name of [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate (CID 11092219) is [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate.
What is the SMILES notation for [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate?
The canonical SMILES for [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC[C@@H]2C[C@H]([C@@H]1OC(C)=O)N(Cc1ccccc1)O2.
What is the InChIKey of [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate?
The InChIKey is BXGWNFHRXZGCEG-PAXOCGFSSA-N. The full InChI is InChI=1S/C24H31NO10/c1-14(26)30-13-21(32-15(2)27)23(34-17(4)29)24-22(33-16(3)28)20-10-19(12-31-24)35-25(20)11-18-8-6-5-7-9-18/h5-9,19-24H,10-13H2,1-4H3/t19-,20+,21+,22-,23+,24+/m0/s1.
What are the key properties of [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate?
[(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate has a molecular weight of 493.51 g/mol, XLogP of 1.32, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-benzyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate is sourced from PubChem (CID 11092219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).