(4aS,8aS)-1-methyl-1,3,3a,4,4a,5,6,7,8,8a-decahydro-[1,3]oxazolo[3,4-a]indol-2-ium

C11H20NO+ — CID 134862356

IUPAC(4aS,8aS)-1-methyl-1,3,3a,4,4a,5,6,7,8,8a-decahydro-[1,3]oxazolo[3,4-a]indol-2-ium
SMILESCC1[OH+]CC2C[C@@H]3CCCC[C@@H]3N21
InChIInChI=1S/C11H19NO/c1-8-12-10(7-13-8)6-9-4-2-3-5-11(9)12/h8-11H,2-7H2,1H3/p+1/t8?,9-,10?,11-/m0/s1
InChIKeyKKUPDFGPMXMLEM-YIYTYNFBSA-O
MW182.29 g/mol
LogP1.51
Rot. Bonds

About (4aS,8aS)-1-methyl-1,3,3a,4,4a,5,6,7,8,8a-decahydro-[1,3]oxazolo[3,4-a]indol-2-ium

(4aS,8aS)-1-methyl-1,3,3a,4,4a,5,6,7,8,8a-decahydro-[1,3]oxazolo[3,4-a]indol-2-ium (PubChem CID 134862356) has the molecular formula C11H20NO+ and a molecular weight of 182.29 g/mol. Its IUPAC name is (4aS,8aS)-1-methyl-1,3,3a,4,4a,5,6,7,8,8a-decahydro-[1,3]oxazolo[3,4-a]indol-2-ium.

Molecular Properties

Compound Name(4aS,8aS)-1-methyl-1,3,3a,4,4a,5,6,7,8,8a-decahydro-[1,3]oxazolo[3,4-a]indol-2-ium
PubChem CID134862356
Molecular FormulaC11H20NO+
Molecular Weight182.29 g/mol
Exact Mass182.15
IUPAC Name(4aS,8aS)-1-methyl-1,3,3a,4,4a,5,6,7,8,8a-decahydro-[1,3]oxazolo[3,4-a]indol-2-ium
SMILESCC1[OH+]CC2C[C@@H]3CCCC[C@@H]3N21
InChIInChI=1S/C11H19NO/c1-8-12-10(7-13-8)6-9-4-2-3-5-11(9)12/h8-11H,2-7H2,1H3/p+1/t8?,9-,10?,11-/m0/s1
InChIKeyKKUPDFGPMXMLEM-YIYTYNFBSA-O
XLogP1.51
TPSA16.04 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aS,8aS)-1-methyl-1,3,3a,4,4a,5,6,7,8,8a-decahydro-[1,3]oxazolo[3,4-a]indol-2-ium with MolForge

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Related Compounds

((2S,3AS,7aS)-1-methyloctahydro-1H-indol-2-yl)methanol
CID 167563432
(1-Methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanol
CID 168881511
[(3S,8S)-3-(2-methylpropoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 169254725
[(3S,8S)-3-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 170367510
[(3R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol
CID 172328840
[8-(Ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol
CID 172329053
[3-(Ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 176185621
2-[5-(Iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol
CID 4224987
2-[(1R,5R,7S,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol
CID 40532262
2-[(1R,5R,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol
CID 51412594
2-[(1R,5S,7R,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol
CID 51412595
2-[(1R,5S,7S,11S)-5-(iodomethyl)-2-oxa-4-azoniatricyclo[5.3.1.04,11]undecan-4-yl]ethanol
CID 51412596

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-methyl-1,3,3a,4,4a,5,6,7,8,8a-decahydro-[1,3]oxazolo[3,4-a]indol-2-ium?
The IUPAC name of (4aS,8aS)-1-methyl-1,3,3a,4,4a,5,6,7,8,8a-decahydro-[1,3]oxazolo[3,4-a]indol-2-ium (CID 134862356) is (4aS,8aS)-1-methyl-1,3,3a,4,4a,5,6,7,8,8a-decahydro-[1,3]oxazolo[3,4-a]indol-2-ium.
What is the SMILES notation for (4aS,8aS)-1-methyl-1,3,3a,4,4a,5,6,7,8,8a-decahydro-[1,3]oxazolo[3,4-a]indol-2-ium?
The canonical SMILES for (4aS,8aS)-1-methyl-1,3,3a,4,4a,5,6,7,8,8a-decahydro-[1,3]oxazolo[3,4-a]indol-2-ium is CC1[OH+]CC2C[C@@H]3CCCC[C@@H]3N21.
What is the InChIKey of (4aS,8aS)-1-methyl-1,3,3a,4,4a,5,6,7,8,8a-decahydro-[1,3]oxazolo[3,4-a]indol-2-ium?
The InChIKey is KKUPDFGPMXMLEM-YIYTYNFBSA-O. The full InChI is InChI=1S/C11H19NO/c1-8-12-10(7-13-8)6-9-4-2-3-5-11(9)12/h8-11H,2-7H2,1H3/p+1/t8?,9-,10?,11-/m0/s1.
What are the key properties of (4aS,8aS)-1-methyl-1,3,3a,4,4a,5,6,7,8,8a-decahydro-[1,3]oxazolo[3,4-a]indol-2-ium?
(4aS,8aS)-1-methyl-1,3,3a,4,4a,5,6,7,8,8a-decahydro-[1,3]oxazolo[3,4-a]indol-2-ium has a molecular weight of 182.29 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-methyl-1,3,3a,4,4a,5,6,7,8,8a-decahydro-[1,3]oxazolo[3,4-a]indol-2-ium is sourced from PubChem (CID 134862356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).