methyl (7aS,12aS)-6,8,9,10,11,12a-hexahydrochromeno[3,4-b]indolizine-7a-carboxylate

C17H19NO3 — CID 102356939

IUPACmethyl (7aS,12aS)-6,8,9,10,11,12a-hexahydrochromeno[3,4-b]indolizine-7a-carboxylate
SMILESCOC(=O)[C@]12C=C3COc4ccccc4[C@H]3N1CCCC2
InChIInChI=1S/C17H19NO3/c1-20-16(19)17-8-4-5-9-18(17)15-12(10-17)11-21-14-7-3-2-6-13(14)15/h2-3,6-7,10,15H,4-5,8-9,11H2,1H3/t15-,17-/m0/s1
InChIKeyDKVVHEFJBNMGMI-RDJZCZTQSA-N
MW285.34 g/mol
LogP2.46
Rot. Bonds1

About methyl (7aS,12aS)-6,8,9,10,11,12a-hexahydrochromeno[3,4-b]indolizine-7a-carboxylate

methyl (7aS,12aS)-6,8,9,10,11,12a-hexahydrochromeno[3,4-b]indolizine-7a-carboxylate (PubChem CID 102356939) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl (7aS,12aS)-6,8,9,10,11,12a-hexahydrochromeno[3,4-b]indolizine-7a-carboxylate.

Molecular Properties

Compound Namemethyl (7aS,12aS)-6,8,9,10,11,12a-hexahydrochromeno[3,4-b]indolizine-7a-carboxylate
PubChem CID102356939
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namemethyl (7aS,12aS)-6,8,9,10,11,12a-hexahydrochromeno[3,4-b]indolizine-7a-carboxylate
SMILESCOC(=O)[C@]12C=C3COc4ccccc4[C@H]3N1CCCC2
InChIInChI=1S/C17H19NO3/c1-20-16(19)17-8-4-5-9-18(17)15-12(10-17)11-21-14-7-3-2-6-13(14)15/h2-3,6-7,10,15H,4-5,8-9,11H2,1H3/t15-,17-/m0/s1
InChIKeyDKVVHEFJBNMGMI-RDJZCZTQSA-N
XLogP2.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (7aS,12aS)-6,8,9,10,11,12a-hexahydrochromeno[3,4-b]indolizine-7a-carboxylate?
The IUPAC name of methyl (7aS,12aS)-6,8,9,10,11,12a-hexahydrochromeno[3,4-b]indolizine-7a-carboxylate (CID 102356939) is methyl (7aS,12aS)-6,8,9,10,11,12a-hexahydrochromeno[3,4-b]indolizine-7a-carboxylate.
What is the SMILES notation for methyl (7aS,12aS)-6,8,9,10,11,12a-hexahydrochromeno[3,4-b]indolizine-7a-carboxylate?
The canonical SMILES for methyl (7aS,12aS)-6,8,9,10,11,12a-hexahydrochromeno[3,4-b]indolizine-7a-carboxylate is COC(=O)[C@]12C=C3COc4ccccc4[C@H]3N1CCCC2.
What is the InChIKey of methyl (7aS,12aS)-6,8,9,10,11,12a-hexahydrochromeno[3,4-b]indolizine-7a-carboxylate?
The InChIKey is DKVVHEFJBNMGMI-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H19NO3/c1-20-16(19)17-8-4-5-9-18(17)15-12(10-17)11-21-14-7-3-2-6-13(14)15/h2-3,6-7,10,15H,4-5,8-9,11H2,1H3/t15-,17-/m0/s1.
What are the key properties of methyl (7aS,12aS)-6,8,9,10,11,12a-hexahydrochromeno[3,4-b]indolizine-7a-carboxylate?
methyl (7aS,12aS)-6,8,9,10,11,12a-hexahydrochromeno[3,4-b]indolizine-7a-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7aS,12aS)-6,8,9,10,11,12a-hexahydrochromeno[3,4-b]indolizine-7a-carboxylate is sourced from PubChem (CID 102356939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).