[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]oxolan-2-yl]methyl acetate

C24H29NO7 — CID 10694545

IUPAC[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([C@@H]2[C@H]3C=C[C@H](C3)N2Cc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H29NO7/c1-14(26)29-13-20-22(30-15(2)27)24(31-16(3)28)23(32-20)21-18-9-10-19(11-18)25(21)12-17-7-5-4-6-8-17/h4-10,18-24H,11-13H2,1-3H3/t18-,19+,20+,21-,22+,23-,24-/m0/s1
InChIKeyYQDDTZMFGXBHFA-NYKKKEQHSA-N
MW443.50 g/mol
LogP2.01
Rot. Bonds7

About [(2R,3R,4R,5S)-3,4-diacetyloxy-5-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]oxolan-2-yl]methyl acetate (PubChem CID 10694545) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4-diacetyloxy-5-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]oxolan-2-yl]methyl acetate
PubChem CID10694545
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H]([C@@H]2[C@H]3C=C[C@H](C3)N2Cc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H29NO7/c1-14(26)29-13-20-22(30-15(2)27)24(31-16(3)28)23(32-20)21-18-9-10-19(11-18)25(21)12-17-7-5-4-6-8-17/h4-10,18-24H,11-13H2,1-3H3/t18-,19+,20+,21-,22+,23-,24-/m0/s1
InChIKeyYQDDTZMFGXBHFA-NYKKKEQHSA-N
XLogP2.01
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5S)-3,4-diacetyloxy-5-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]oxolan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]oxolan-2-yl]methyl acetate (CID 10694545) is [(2R,3R,4R,5S)-3,4-diacetyloxy-5-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H]([C@@H]2[C@H]3C=C[C@H](C3)N2Cc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]oxolan-2-yl]methyl acetate?
The InChIKey is YQDDTZMFGXBHFA-NYKKKEQHSA-N. The full InChI is InChI=1S/C24H29NO7/c1-14(26)29-13-20-22(30-15(2)27)24(31-16(3)28)23(32-20)21-18-9-10-19(11-18)25(21)12-17-7-5-4-6-8-17/h4-10,18-24H,11-13H2,1-3H3/t18-,19+,20+,21-,22+,23-,24-/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]oxolan-2-yl]methyl acetate has a molecular weight of 443.50 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-en-3-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 10694545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).