(2S,3R,4R,5S,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one

C24H33NO8 — CID 11113335

IUPAC(2S,3R,4R,5S,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one
SMILESCO[C@@H]1C(=O)N2[C@@H]1[C@@H](O)[C@H](c1ccccc1)[C@@H](O)[C@H]2[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C24H33NO8/c1-23(2)30-11-13(31-23)19-20(33-24(3,4)32-19)15-17(26)14(12-9-7-6-8-10-12)18(27)16-21(29-5)22(28)25(15)16/h6-10,13-21,26-27H,11H2,1-5H3/t13-,14-,15+,16-,17-,18+,19-,20-,21+/m1/s1
InChIKeyAOZQQQDDSFYVMF-QPXKHHHUSA-N
MW463.53 g/mol
LogP0.77
Rot. Bonds4

About (2S,3R,4R,5S,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one

(2S,3R,4R,5S,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 11113335) has the molecular formula C24H33NO8 and a molecular weight of 463.53 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one
PubChem CID11113335
Molecular FormulaC24H33NO8
Molecular Weight463.53 g/mol
Exact Mass463.22
IUPAC Name(2S,3R,4R,5S,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one
SMILESCO[C@@H]1C(=O)N2[C@@H]1[C@@H](O)[C@H](c1ccccc1)[C@@H](O)[C@H]2[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C24H33NO8/c1-23(2)30-11-13(31-23)19-20(33-24(3,4)32-19)15-17(26)14(12-9-7-6-8-10-12)18(27)16-21(29-5)22(28)25(15)16/h6-10,13-21,26-27H,11H2,1-5H3/t13-,14-,15+,16-,17-,18+,19-,20-,21+/m1/s1
InChIKeyAOZQQQDDSFYVMF-QPXKHHHUSA-N
XLogP0.77
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (2S,3R,4R,5S,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one (CID 11113335) is (2S,3R,4R,5S,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (2S,3R,4R,5S,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (2S,3R,4R,5S,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one is CO[C@@H]1C(=O)N2[C@@H]1[C@@H](O)[C@H](c1ccccc1)[C@@H](O)[C@H]2[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (2S,3R,4R,5S,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is AOZQQQDDSFYVMF-QPXKHHHUSA-N. The full InChI is InChI=1S/C24H33NO8/c1-23(2)30-11-13(31-23)19-20(33-24(3,4)32-19)15-17(26)14(12-9-7-6-8-10-12)18(27)16-21(29-5)22(28)25(15)16/h6-10,13-21,26-27H,11H2,1-5H3/t13-,14-,15+,16-,17-,18+,19-,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one?
(2S,3R,4R,5S,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 463.53 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R,7S)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dihydroxy-7-methoxy-4-phenyl-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 11113335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).