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

C13H21NO2 — CID 163471269

IUPAC(3R,3aS,6R,9aR)-6-amino-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@H]1OC(=O)[C@@H]2CC3CC[C@@H](N)CC3C[C@H]12
InChIInChI=1S/C13H21NO2/c1-7-11-6-9-4-10(14)3-2-8(9)5-12(11)13(15)16-7/h7-12H,2-6,14H2,1H3/t7-,8?,9?,10-,11-,12-/m1/s1
InChIKeyBWSKEZIQWZDZTH-YWLUOZTMSA-N
MW223.32 g/mol
LogP1.70
Rot. Bonds

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

(3R,3aS,6R,9aR)-6-amino-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (PubChem CID 163471269) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (3R,3aS,6R,9aR)-6-amino-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aS,6R,9aR)-6-amino-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
PubChem CID163471269
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(3R,3aS,6R,9aR)-6-amino-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
SMILESC[C@H]1OC(=O)[C@@H]2CC3CC[C@@H](N)CC3C[C@H]12
InChIInChI=1S/C13H21NO2/c1-7-11-6-9-4-10(14)3-2-8(9)5-12(11)13(15)16-7/h7-12H,2-6,14H2,1H3/t7-,8?,9?,10-,11-,12-/m1/s1
InChIKeyBWSKEZIQWZDZTH-YWLUOZTMSA-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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6R,9aR)-6-amino-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The IUPAC name of (3R,3aS,6R,9aR)-6-amino-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one (CID 163471269) is (3R,3aS,6R,9aR)-6-amino-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one.
What is the SMILES notation for (3R,3aS,6R,9aR)-6-amino-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The canonical SMILES for (3R,3aS,6R,9aR)-6-amino-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is C[C@H]1OC(=O)[C@@H]2CC3CC[C@@H](N)CC3C[C@H]12.
What is the InChIKey of (3R,3aS,6R,9aR)-6-amino-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
The InChIKey is BWSKEZIQWZDZTH-YWLUOZTMSA-N. The full InChI is InChI=1S/C13H21NO2/c1-7-11-6-9-4-10(14)3-2-8(9)5-12(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 (3R,3aS,6R,9aR)-6-amino-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one?
(3R,3aS,6R,9aR)-6-amino-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-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 (3R,3aS,6R,9aR)-6-amino-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 163471269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).