(7S,7aS)-5,7-dimethyl-1,2,3,5,7,7a-hexahydropyrano[3,4-b]pyrrole;ethane

C11H21NO — CID 177009638

IUPAC(7S,7aS)-5,7-dimethyl-1,2,3,5,7,7a-hexahydropyrano[3,4-b]pyrrole;ethane
SMILESCC.CC1C=C2CCN[C@@H]2[C@H](C)O1
InChIInChI=1S/C9H15NO.C2H6/c1-6-5-8-3-4-10-9(8)7(2)11-6;1-2/h5-7,9-10H,3-4H2,1-2H3;1-2H3/t6?,7-,9+;/m0./s1
InChIKeyNQCZEVCVTRVUKG-LKZDIALVSA-N
MW183.29 g/mol
LogP2.11
Rot. Bonds

About (7S,7aS)-5,7-dimethyl-1,2,3,5,7,7a-hexahydropyrano[3,4-b]pyrrole;ethane

(7S,7aS)-5,7-dimethyl-1,2,3,5,7,7a-hexahydropyrano[3,4-b]pyrrole;ethane (PubChem CID 177009638) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is (7S,7aS)-5,7-dimethyl-1,2,3,5,7,7a-hexahydropyrano[3,4-b]pyrrole;ethane.

Molecular Properties

Compound Name(7S,7aS)-5,7-dimethyl-1,2,3,5,7,7a-hexahydropyrano[3,4-b]pyrrole;ethane
PubChem CID177009638
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name(7S,7aS)-5,7-dimethyl-1,2,3,5,7,7a-hexahydropyrano[3,4-b]pyrrole;ethane
SMILESCC.CC1C=C2CCN[C@@H]2[C@H](C)O1
InChIInChI=1S/C9H15NO.C2H6/c1-6-5-8-3-4-10-9(8)7(2)11-6;1-2/h5-7,9-10H,3-4H2,1-2H3;1-2H3/t6?,7-,9+;/m0./s1
InChIKeyNQCZEVCVTRVUKG-LKZDIALVSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,7aS)-5,7-dimethyl-1,2,3,5,7,7a-hexahydropyrano[3,4-b]pyrrole;ethane?
The IUPAC name of (7S,7aS)-5,7-dimethyl-1,2,3,5,7,7a-hexahydropyrano[3,4-b]pyrrole;ethane (CID 177009638) is (7S,7aS)-5,7-dimethyl-1,2,3,5,7,7a-hexahydropyrano[3,4-b]pyrrole;ethane.
What is the SMILES notation for (7S,7aS)-5,7-dimethyl-1,2,3,5,7,7a-hexahydropyrano[3,4-b]pyrrole;ethane?
The canonical SMILES for (7S,7aS)-5,7-dimethyl-1,2,3,5,7,7a-hexahydropyrano[3,4-b]pyrrole;ethane is CC.CC1C=C2CCN[C@@H]2[C@H](C)O1.
What is the InChIKey of (7S,7aS)-5,7-dimethyl-1,2,3,5,7,7a-hexahydropyrano[3,4-b]pyrrole;ethane?
The InChIKey is NQCZEVCVTRVUKG-LKZDIALVSA-N. The full InChI is InChI=1S/C9H15NO.C2H6/c1-6-5-8-3-4-10-9(8)7(2)11-6;1-2/h5-7,9-10H,3-4H2,1-2H3;1-2H3/t6?,7-,9+;/m0./s1.
What are the key properties of (7S,7aS)-5,7-dimethyl-1,2,3,5,7,7a-hexahydropyrano[3,4-b]pyrrole;ethane?
(7S,7aS)-5,7-dimethyl-1,2,3,5,7,7a-hexahydropyrano[3,4-b]pyrrole;ethane has a molecular weight of 183.29 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aS)-5,7-dimethyl-1,2,3,5,7,7a-hexahydropyrano[3,4-b]pyrrole;ethane is sourced from PubChem (CID 177009638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).