3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one

C20H27NO6 — CID 170507921

IUPAC3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one
SMILESCc1cc(C2CCOCC2)oc(=O)c1C(=O)N1CCO[C@H]2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C20H27NO6/c1-12-8-16(14-2-5-25-6-3-14)27-20(24)18(12)19(23)21-4-7-26-17-10-13(11-22)9-15(17)21/h8,13-15,17,22H,2-7,9-11H2,1H3/t13-,15+,17+/m1/s1
InChIKeyWEGVQFCDKDEMCP-KMFMINBZSA-N
MW377.44 g/mol
LogP1.45
Rot. Bonds3

About 3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one

3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one (PubChem CID 170507921) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one.

Molecular Properties

Compound Name3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one
PubChem CID170507921
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one
SMILESCc1cc(C2CCOCC2)oc(=O)c1C(=O)N1CCO[C@H]2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C20H27NO6/c1-12-8-16(14-2-5-25-6-3-14)27-20(24)18(12)19(23)21-4-7-26-17-10-13(11-22)9-15(17)21/h8,13-15,17,22H,2-7,9-11H2,1H3/t13-,15+,17+/m1/s1
InChIKeyWEGVQFCDKDEMCP-KMFMINBZSA-N
XLogP1.45
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one with MolForge

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Launch Full Analysis

Related Compounds

[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 154563965
5-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 172897134
4-methyl-6-(oxan-4-yl)-3-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]pyran-2-one
CID 170511443
ethyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 154821532
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 154564374
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 154569432
6-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155494633
3-(3-fluoroazetidine-1-carbonyl)-4-methyl-6-(oxolan-3-yl)pyran-2-one
CID 170509110
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 172897306
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 155502101
1-[4-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]phenyl]pyrrolidin-2-one
CID 154567800
3-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-methyl-6-(oxolan-3-yl)pyran-2-one
CID 171386250

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one?
The IUPAC name of 3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one (CID 170507921) is 3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one.
What is the SMILES notation for 3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one?
The canonical SMILES for 3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one is Cc1cc(C2CCOCC2)oc(=O)c1C(=O)N1CCO[C@H]2C[C@H](CO)C[C@@H]21.
What is the InChIKey of 3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one?
The InChIKey is WEGVQFCDKDEMCP-KMFMINBZSA-N. The full InChI is InChI=1S/C20H27NO6/c1-12-8-16(14-2-5-25-6-3-14)27-20(24)18(12)19(23)21-4-7-26-17-10-13(11-22)9-15(17)21/h8,13-15,17,22H,2-7,9-11H2,1H3/t13-,15+,17+/m1/s1.
What are the key properties of 3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one?
3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one has a molecular weight of 377.44 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one is sourced from PubChem (CID 170507921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).