(6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol

C16H31NO3 — CID 145100225

IUPAC(6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol
SMILESCC.CC1OC(=O)C2CC3C[C@H](N)CCC3CC12.CO
InChIInChI=1S/C13H21NO2.C2H6.CH4O/c1-7-11-5-8-2-3-10(14)4-9(8)6-12(11)13(15)16-7;2*1-2/h7-12H,2-6,14H2,1H3;1-2H3;2H,1H3/t7?,8?,9?,10-,11?,12?;;/m1../s1
InChIKeyVHWFZYBRJPFEPY-CLHAHXSRSA-N
MW285.43 g/mol
LogP2.34
Rot. Bonds

About (6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol

(6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol (PubChem CID 145100225) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is (6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol.

Molecular Properties

Compound Name(6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol
PubChem CID145100225
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name(6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol
SMILESCC.CC1OC(=O)C2CC3C[C@H](N)CCC3CC12.CO
InChIInChI=1S/C13H21NO2.C2H6.CH4O/c1-7-11-5-8-2-3-10(14)4-9(8)6-12(11)13(15)16-7;2*1-2/h7-12H,2-6,14H2,1H3;1-2H3;2H,1H3/t7?,8?,9?,10-,11?,12?;;/m1../s1
InChIKeyVHWFZYBRJPFEPY-CLHAHXSRSA-N
XLogP2.34
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol?
The IUPAC name of (6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol (CID 145100225) is (6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol.
What is the SMILES notation for (6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol?
The canonical SMILES for (6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol is CC.CC1OC(=O)C2CC3C[C@H](N)CCC3CC12.CO.
What is the InChIKey of (6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol?
The InChIKey is VHWFZYBRJPFEPY-CLHAHXSRSA-N. The full InChI is InChI=1S/C13H21NO2.C2H6.CH4O/c1-7-11-5-8-2-3-10(14)4-9(8)6-12(11)13(15)16-7;2*1-2/h7-12H,2-6,14H2,1H3;1-2H3;2H,1H3/t7?,8?,9?,10-,11?,12?;;/m1../s1.
What are the key properties of (6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol?
(6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol has a molecular weight of 285.43 g/mol, XLogP of 2.34, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one;ethane;methanol is sourced from PubChem (CID 145100225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).