(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one

C20H31NO2 — CID 130227363

IUPAC(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESC=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H]4C[C@@H]3C(=O)O4)CC[C@]12C
InChIInChI=1S/C20H31NO2/c1-12-4-5-15-14(11-21)16(7-9-19(12,15)2)20(3)8-6-13-10-17(20)18(22)23-13/h13-17H,1,4-11,21H2,2-3H3/t13-,14-,15-,16-,17+,19+,20+/m0/s1
InChIKeyJUZBCXODMZBWPE-ROXGUQAASA-N
MW317.47 g/mol
LogP3.68
Rot. Bonds2

About (1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one

(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 130227363) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID130227363
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESC=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H]4C[C@@H]3C(=O)O4)CC[C@]12C
InChIInChI=1S/C20H31NO2/c1-12-4-5-15-14(11-21)16(7-9-19(12,15)2)20(3)8-6-13-10-17(20)18(22)23-13/h13-17H,1,4-11,21H2,2-3H3/t13-,14-,15-,16-,17+,19+,20+/m0/s1
InChIKeyJUZBCXODMZBWPE-ROXGUQAASA-N
XLogP3.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one (CID 130227363) is (1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one is C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H]4C[C@@H]3C(=O)O4)CC[C@]12C.
What is the InChIKey of (1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is JUZBCXODMZBWPE-ROXGUQAASA-N. The full InChI is InChI=1S/C20H31NO2/c1-12-4-5-15-14(11-21)16(7-9-19(12,15)2)20(3)8-6-13-10-17(20)18(22)23-13/h13-17H,1,4-11,21H2,2-3H3/t13-,14-,15-,16-,17+,19+,20+/m0/s1.
What are the key properties of (1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one?
(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 317.47 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 130227363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).