[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone

C16H21NO5S — CID 118762501

IUPAC[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1scc3c1OCCO3)CC2
InChIInChI=1S/C16H21NO5S/c1-20-16-3-2-10(18)8-12(16)17(5-4-16)15(19)14-13-11(9-23-14)21-6-7-22-13/h9-10,12,18H,2-8H2,1H3/t10-,12-,16+/m0/s1
InChIKeyBGOSFYGLRLHZKJ-KNHMANMVSA-N
MW339.41 g/mol
LogP1.66
Rot. Bonds2

About [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone

[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone (PubChem CID 118762501) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
PubChem CID118762501
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
SMILESCO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1scc3c1OCCO3)CC2
InChIInChI=1S/C16H21NO5S/c1-20-16-3-2-10(18)8-12(16)17(5-4-16)15(19)14-13-11(9-23-14)21-6-7-22-13/h9-10,12,18H,2-8H2,1H3/t10-,12-,16+/m0/s1
InChIKeyBGOSFYGLRLHZKJ-KNHMANMVSA-N
XLogP1.66
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone?
The IUPAC name of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone (CID 118762501) is [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone.
What is the SMILES notation for [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone?
The canonical SMILES for [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone is CO[C@@]12CC[C@H](O)C[C@@H]1N(C(=O)c1scc3c1OCCO3)CC2.
What is the InChIKey of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone?
The InChIKey is BGOSFYGLRLHZKJ-KNHMANMVSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-20-16-3-2-10(18)8-12(16)17(5-4-16)15(19)14-13-11(9-23-14)21-6-7-22-13/h9-10,12,18H,2-8H2,1H3/t10-,12-,16+/m0/s1.
What are the key properties of [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone?
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone has a molecular weight of 339.41 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone is sourced from PubChem (CID 118762501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).