(2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one

C19H21NO5 — CID 163000507

IUPAC(2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one
SMILESC[C@H](O)[C@]1(C)O[C@@H](O)[C@@]2(C)c3c([nH]cc(-c4ccccc4)c3=O)O[C@@H]12
InChIInChI=1S/C19H21NO5/c1-10(21)19(3)16-18(2,17(23)25-19)13-14(22)12(9-20-15(13)24-16)11-7-5-4-6-8-11/h4-10,16-17,21,23H,1-3H3,(H,20,22)/t10-,16+,17+,18-,19-/m0/s1
InChIKeyHKJGXZQUAMKOKS-ZSBCPBHGSA-N
MW343.38 g/mol
LogP1.55
Rot. Bonds2

About (2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one

(2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one (PubChem CID 163000507) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one.

Molecular Properties

Compound Name(2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one
PubChem CID163000507
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one
SMILESC[C@H](O)[C@]1(C)O[C@@H](O)[C@@]2(C)c3c([nH]cc(-c4ccccc4)c3=O)O[C@@H]12
InChIInChI=1S/C19H21NO5/c1-10(21)19(3)16-18(2,17(23)25-19)13-14(22)12(9-20-15(13)24-16)11-7-5-4-6-8-11/h4-10,16-17,21,23H,1-3H3,(H,20,22)/t10-,16+,17+,18-,19-/m0/s1
InChIKeyHKJGXZQUAMKOKS-ZSBCPBHGSA-N
XLogP1.55
TPSA91.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one?
The IUPAC name of (2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one (CID 163000507) is (2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one.
What is the SMILES notation for (2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one?
The canonical SMILES for (2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one is C[C@H](O)[C@]1(C)O[C@@H](O)[C@@]2(C)c3c([nH]cc(-c4ccccc4)c3=O)O[C@@H]12.
What is the InChIKey of (2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one?
The InChIKey is HKJGXZQUAMKOKS-ZSBCPBHGSA-N. The full InChI is InChI=1S/C19H21NO5/c1-10(21)19(3)16-18(2,17(23)25-19)13-14(22)12(9-20-15(13)24-16)11-7-5-4-6-8-11/h4-10,16-17,21,23H,1-3H3,(H,20,22)/t10-,16+,17+,18-,19-/m0/s1.
What are the key properties of (2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one?
(2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one has a molecular weight of 343.38 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6R)-3-hydroxy-5-[(1S)-1-hydroxyethyl]-2,5-dimethyl-11-phenyl-4,7-dioxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),10-dien-12-one is sourced from PubChem (CID 163000507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).