(1R,4R,5S,6R,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-4-methoxy-7-phenyl-10-oxa-2-azatricyclo[6.3.0.02,5]undecane-3,11-dione

C21H25NO7 — CID 10993128

IUPAC(1R,4R,5S,6R,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-4-methoxy-7-phenyl-10-oxa-2-azatricyclo[6.3.0.02,5]undecane-3,11-dione
SMILESCO[C@H]1C(=O)N2[C@H]1[C@H](O)[C@@H](c1ccccc1)[C@@H]1[C@@H]([C@@H]3COC(C)(C)O3)OC(=O)[C@@H]12
InChIInChI=1S/C21H25NO7/c1-21(2)27-9-11(29-21)17-13-12(10-7-5-4-6-8-10)16(23)15-18(26-3)19(24)22(15)14(13)20(25)28-17/h4-8,11-18,23H,9H2,1-3H3/t11-,12-,13-,14+,15-,16+,17+,18+/m0/s1
InChIKeyFOWFBCRBWIUIGL-WHPLQULLSA-N
MW403.43 g/mol
LogP0.43
Rot. Bonds3

About (1R,4R,5S,6R,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-4-methoxy-7-phenyl-10-oxa-2-azatricyclo[6.3.0.02,5]undecane-3,11-dione

(1R,4R,5S,6R,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-4-methoxy-7-phenyl-10-oxa-2-azatricyclo[6.3.0.02,5]undecane-3,11-dione (PubChem CID 10993128) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is (1R,4R,5S,6R,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-4-methoxy-7-phenyl-10-oxa-2-azatricyclo[6.3.0.02,5]undecane-3,11-dione.

Molecular Properties

Compound Name(1R,4R,5S,6R,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-4-methoxy-7-phenyl-10-oxa-2-azatricyclo[6.3.0.02,5]undecane-3,11-dione
PubChem CID10993128
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name(1R,4R,5S,6R,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-4-methoxy-7-phenyl-10-oxa-2-azatricyclo[6.3.0.02,5]undecane-3,11-dione
SMILESCO[C@H]1C(=O)N2[C@H]1[C@H](O)[C@@H](c1ccccc1)[C@@H]1[C@@H]([C@@H]3COC(C)(C)O3)OC(=O)[C@@H]12
InChIInChI=1S/C21H25NO7/c1-21(2)27-9-11(29-21)17-13-12(10-7-5-4-6-8-10)16(23)15-18(26-3)19(24)22(15)14(13)20(25)28-17/h4-8,11-18,23H,9H2,1-3H3/t11-,12-,13-,14+,15-,16+,17+,18+/m0/s1
InChIKeyFOWFBCRBWIUIGL-WHPLQULLSA-N
XLogP0.43
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,4R,5S,6R,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-4-methoxy-7-phenyl-10-oxa-2-azatricyclo[6.3.0.02,5]undecane-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,6R,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-4-methoxy-7-phenyl-10-oxa-2-azatricyclo[6.3.0.02,5]undecane-3,11-dione?
The IUPAC name of (1R,4R,5S,6R,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-4-methoxy-7-phenyl-10-oxa-2-azatricyclo[6.3.0.02,5]undecane-3,11-dione (CID 10993128) is (1R,4R,5S,6R,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-4-methoxy-7-phenyl-10-oxa-2-azatricyclo[6.3.0.02,5]undecane-3,11-dione.
What is the SMILES notation for (1R,4R,5S,6R,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-4-methoxy-7-phenyl-10-oxa-2-azatricyclo[6.3.0.02,5]undecane-3,11-dione?
The canonical SMILES for (1R,4R,5S,6R,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-4-methoxy-7-phenyl-10-oxa-2-azatricyclo[6.3.0.02,5]undecane-3,11-dione is CO[C@H]1C(=O)N2[C@H]1[C@H](O)[C@@H](c1ccccc1)[C@@H]1[C@@H]([C@@H]3COC(C)(C)O3)OC(=O)[C@@H]12.
What is the InChIKey of (1R,4R,5S,6R,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-4-methoxy-7-phenyl-10-oxa-2-azatricyclo[6.3.0.02,5]undecane-3,11-dione?
The InChIKey is FOWFBCRBWIUIGL-WHPLQULLSA-N. The full InChI is InChI=1S/C21H25NO7/c1-21(2)27-9-11(29-21)17-13-12(10-7-5-4-6-8-10)16(23)15-18(26-3)19(24)22(15)14(13)20(25)28-17/h4-8,11-18,23H,9H2,1-3H3/t11-,12-,13-,14+,15-,16+,17+,18+/m0/s1.
What are the key properties of (1R,4R,5S,6R,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-4-methoxy-7-phenyl-10-oxa-2-azatricyclo[6.3.0.02,5]undecane-3,11-dione?
(1R,4R,5S,6R,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-4-methoxy-7-phenyl-10-oxa-2-azatricyclo[6.3.0.02,5]undecane-3,11-dione has a molecular weight of 403.43 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,6R,7R,8S,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-4-methoxy-7-phenyl-10-oxa-2-azatricyclo[6.3.0.02,5]undecane-3,11-dione is sourced from PubChem (CID 10993128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).