(5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine

C11H21NO — CID 177261989

IUPAC(5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine
SMILESC[C@@H]1CNCC2COCCC2[C@@H]1C
InChIInChI=1S/C11H21NO/c1-8-5-12-6-10-7-13-4-3-11(10)9(8)2/h8-12H,3-7H2,1-2H3/t8-,9-,10?,11?/m1/s1
InChIKeyFQHGYIQWQPUZHI-NKVNRFPTSA-N
MW183.29 g/mol
LogP1.51
Rot. Bonds

About (5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine

(5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine (PubChem CID 177261989) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is (5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine.

Molecular Properties

Compound Name(5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine
PubChem CID177261989
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name(5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine
SMILESC[C@@H]1CNCC2COCCC2[C@@H]1C
InChIInChI=1S/C11H21NO/c1-8-5-12-6-10-7-13-4-3-11(10)9(8)2/h8-12H,3-7H2,1-2H3/t8-,9-,10?,11?/m1/s1
InChIKeyFQHGYIQWQPUZHI-NKVNRFPTSA-N
XLogP1.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine with MolForge

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Related Compounds

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3-methyl-N-(oxolan-3-ylmethyl)piperidin-4-amine
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CID 122236959
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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine?
The IUPAC name of (5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine (CID 177261989) is (5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine.
What is the SMILES notation for (5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine?
The canonical SMILES for (5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine is C[C@@H]1CNCC2COCCC2[C@@H]1C.
What is the InChIKey of (5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine?
The InChIKey is FQHGYIQWQPUZHI-NKVNRFPTSA-N. The full InChI is InChI=1S/C11H21NO/c1-8-5-12-6-10-7-13-4-3-11(10)9(8)2/h8-12H,3-7H2,1-2H3/t8-,9-,10?,11?/m1/s1.
What are the key properties of (5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine?
(5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine has a molecular weight of 183.29 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-5,6-dimethyl-1,3,4,4a,5,6,7,8,9,9a-decahydropyrano[3,4-c]azepine is sourced from PubChem (CID 177261989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).