(7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione

C21H21NO5 — CID 146164453

IUPAC(7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione
SMILESO=C1CN2C(=O)OC[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H21NO5/c23-18-11-22-17(14-27-21(22)24)19(25-12-15-7-3-1-4-8-15)20(18)26-13-16-9-5-2-6-10-16/h1-10,17,19-20H,11-14H2/t17-,19-,20-/m1/s1
InChIKeyCNGOPLPSWYEHKX-MISYRCLQSA-N
MW367.40 g/mol
LogP2.56
Rot. Bonds6

About (7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione

(7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione (PubChem CID 146164453) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione.

Molecular Properties

Compound Name(7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione
PubChem CID146164453
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione
SMILESO=C1CN2C(=O)OC[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C21H21NO5/c23-18-11-22-17(14-27-21(22)24)19(25-12-15-7-3-1-4-8-15)20(18)26-13-16-9-5-2-6-10-16/h1-10,17,19-20H,11-14H2/t17-,19-,20-/m1/s1
InChIKeyCNGOPLPSWYEHKX-MISYRCLQSA-N
XLogP2.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione?
The IUPAC name of (7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione (CID 146164453) is (7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione.
What is the SMILES notation for (7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione?
The canonical SMILES for (7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione is O=C1CN2C(=O)OC[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione?
The InChIKey is CNGOPLPSWYEHKX-MISYRCLQSA-N. The full InChI is InChI=1S/C21H21NO5/c23-18-11-22-17(14-27-21(22)24)19(25-12-15-7-3-1-4-8-15)20(18)26-13-16-9-5-2-6-10-16/h1-10,17,19-20H,11-14H2/t17-,19-,20-/m1/s1.
What are the key properties of (7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione?
(7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione has a molecular weight of 367.40 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,8aR)-7,8-bis(phenylmethoxy)-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-3,6-dione is sourced from PubChem (CID 146164453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).