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

C13H21NO2 — CID 145100226

IUPAC(6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
SMILESCC1OC(=O)C2CC3C[C@H](N)CCC3CC12
InChIInChI=1S/C13H21NO2/c1-7-11-5-8-2-3-10(14)4-9(8)6-12(11)13(15)16-7/h7-12H,2-6,14H2,1H3/t7?,8?,9?,10-,11?,12?/m1/s1
InChIKeyFLMHUELMTNURFM-SXZKJLQUSA-N
MW223.32 g/mol
LogP1.70
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

(6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one (PubChem CID 145100226) has the molecular formula C13H21NO2 and a molecular weight of 223.32 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.

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
PubChem CID145100226
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
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
SMILESCC1OC(=O)C2CC3C[C@H](N)CCC3CC12
InChIInChI=1S/C13H21NO2/c1-7-11-5-8-2-3-10(14)4-9(8)6-12(11)13(15)16-7/h7-12H,2-6,14H2,1H3/t7?,8?,9?,10-,11?,12?/m1/s1
InChIKeyFLMHUELMTNURFM-SXZKJLQUSA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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?
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 (CID 145100226) is (6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one.
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?
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 is CC1OC(=O)C2CC3C[C@H](N)CCC3CC12.
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?
The InChIKey is FLMHUELMTNURFM-SXZKJLQUSA-N. The full InChI is InChI=1S/C13H21NO2/c1-7-11-5-8-2-3-10(14)4-9(8)6-12(11)13(15)16-7/h7-12H,2-6,14H2,1H3/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?
(6R)-6-amino-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 223.32 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 145100226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).