(3aS,9bS)-8-methoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole

C13H17NO2 — CID 155557042

IUPAC(3aS,9bS)-8-methoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole
SMILESCOc1ccc2c(c1)[C@@H]1CCN[C@]1(C)CO2
InChIInChI=1S/C13H17NO2/c1-13-8-16-12-4-3-9(15-2)7-10(12)11(13)5-6-14-13/h3-4,7,11,14H,5-6,8H2,1-2H3/t11-,13+/m0/s1
InChIKeyDHUKMBVSSOBFOR-WCQYABFASA-N
MW219.28 g/mol
LogP1.92
Rot. Bonds1

About (3aS,9bS)-8-methoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole

(3aS,9bS)-8-methoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole (PubChem CID 155557042) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3aS,9bS)-8-methoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole.

Molecular Properties

Compound Name(3aS,9bS)-8-methoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole
PubChem CID155557042
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3aS,9bS)-8-methoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole
SMILESCOc1ccc2c(c1)[C@@H]1CCN[C@]1(C)CO2
InChIInChI=1S/C13H17NO2/c1-13-8-16-12-4-3-9(15-2)7-10(12)11(13)5-6-14-13/h3-4,7,11,14H,5-6,8H2,1-2H3/t11-,13+/m0/s1
InChIKeyDHUKMBVSSOBFOR-WCQYABFASA-N
XLogP1.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-8-methoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole?
The IUPAC name of (3aS,9bS)-8-methoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole (CID 155557042) is (3aS,9bS)-8-methoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole.
What is the SMILES notation for (3aS,9bS)-8-methoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole?
The canonical SMILES for (3aS,9bS)-8-methoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole is COc1ccc2c(c1)[C@@H]1CCN[C@]1(C)CO2.
What is the InChIKey of (3aS,9bS)-8-methoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole?
The InChIKey is DHUKMBVSSOBFOR-WCQYABFASA-N. The full InChI is InChI=1S/C13H17NO2/c1-13-8-16-12-4-3-9(15-2)7-10(12)11(13)5-6-14-13/h3-4,7,11,14H,5-6,8H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (3aS,9bS)-8-methoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole?
(3aS,9bS)-8-methoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole has a molecular weight of 219.28 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-8-methoxy-3a-methyl-2,3,4,9b-tetrahydro-1H-chromeno[3,4-b]pyrrole is sourced from PubChem (CID 155557042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).