[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone

C16H26N2O4 — CID 138010644

IUPAC[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(N1CCOC2(CCOCC2)C1)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C16H26N2O4/c19-14(16-10-17-9-13(16)1-5-21-12-16)18-4-8-22-15(11-18)2-6-20-7-3-15/h13,17H,1-12H2/t13-,16+/m1/s1
InChIKeyBHOAKHPXJAQAET-CJNGLKHVSA-N
MW310.39 g/mol
LogP0.02
Rot. Bonds1

About [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone

[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone (PubChem CID 138010644) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone
PubChem CID138010644
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(N1CCOC2(CCOCC2)C1)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C16H26N2O4/c19-14(16-10-17-9-13(16)1-5-21-12-16)18-4-8-22-15(11-18)2-6-20-7-3-15/h13,17H,1-12H2/t13-,16+/m1/s1
InChIKeyBHOAKHPXJAQAET-CJNGLKHVSA-N
XLogP0.02
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone (CID 138010644) is [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone is O=C(N1CCOC2(CCOCC2)C1)[C@]12CNC[C@H]1CCOC2.
What is the InChIKey of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is BHOAKHPXJAQAET-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H26N2O4/c19-14(16-10-17-9-13(16)1-5-21-12-16)18-4-8-22-15(11-18)2-6-20-7-3-15/h13,17H,1-12H2/t13-,16+/m1/s1.
What are the key properties of [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone?
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 310.39 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 138010644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).