bis((5R,6S)-6-hydroxy-3,5-dimethyl-6,7-dihydro-5H-indolizin-8-one);hydrate

C20H28N2O5 — CID 139048452

IUPACbis((5R,6S)-6-hydroxy-3,5-dimethyl-6,7-dihydro-5H-indolizin-8-one);hydrate
SMILESCc1ccc2n1[C@H](C)[C@@H](O)CC2=O.Cc1ccc2n1[C@H](C)[C@@H](O)CC2=O.O
InChIInChI=1S/2C10H13NO2.H2O/c2*1-6-3-4-8-10(13)5-9(12)7(2)11(6)8;/h2*3-4,7,9,12H,5H2,1-2H3;1H2/t2*7-,9+;/m11./s1
InChIKeyXHXMAENGQWVZSA-INTMAYFESA-N
MW376.45 g/mol
LogP1.78
Rot. Bonds

About bis((5R,6S)-6-hydroxy-3,5-dimethyl-6,7-dihydro-5H-indolizin-8-one);hydrate

bis((5R,6S)-6-hydroxy-3,5-dimethyl-6,7-dihydro-5H-indolizin-8-one);hydrate (PubChem CID 139048452) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is bis((5R,6S)-6-hydroxy-3,5-dimethyl-6,7-dihydro-5H-indolizin-8-one);hydrate.

Molecular Properties

Compound Namebis((5R,6S)-6-hydroxy-3,5-dimethyl-6,7-dihydro-5H-indolizin-8-one);hydrate
PubChem CID139048452
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Namebis((5R,6S)-6-hydroxy-3,5-dimethyl-6,7-dihydro-5H-indolizin-8-one);hydrate
SMILESCc1ccc2n1[C@H](C)[C@@H](O)CC2=O.Cc1ccc2n1[C@H](C)[C@@H](O)CC2=O.O
InChIInChI=1S/2C10H13NO2.H2O/c2*1-6-3-4-8-10(13)5-9(12)7(2)11(6)8;/h2*3-4,7,9,12H,5H2,1-2H3;1H2/t2*7-,9+;/m11./s1
InChIKeyXHXMAENGQWVZSA-INTMAYFESA-N
XLogP1.78
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis((5R,6S)-6-hydroxy-3,5-dimethyl-6,7-dihydro-5H-indolizin-8-one);hydrate?
The IUPAC name of bis((5R,6S)-6-hydroxy-3,5-dimethyl-6,7-dihydro-5H-indolizin-8-one);hydrate (CID 139048452) is bis((5R,6S)-6-hydroxy-3,5-dimethyl-6,7-dihydro-5H-indolizin-8-one);hydrate.
What is the SMILES notation for bis((5R,6S)-6-hydroxy-3,5-dimethyl-6,7-dihydro-5H-indolizin-8-one);hydrate?
The canonical SMILES for bis((5R,6S)-6-hydroxy-3,5-dimethyl-6,7-dihydro-5H-indolizin-8-one);hydrate is Cc1ccc2n1[C@H](C)[C@@H](O)CC2=O.Cc1ccc2n1[C@H](C)[C@@H](O)CC2=O.O.
What is the InChIKey of bis((5R,6S)-6-hydroxy-3,5-dimethyl-6,7-dihydro-5H-indolizin-8-one);hydrate?
The InChIKey is XHXMAENGQWVZSA-INTMAYFESA-N. The full InChI is InChI=1S/2C10H13NO2.H2O/c2*1-6-3-4-8-10(13)5-9(12)7(2)11(6)8;/h2*3-4,7,9,12H,5H2,1-2H3;1H2/t2*7-,9+;/m11./s1.
What are the key properties of bis((5R,6S)-6-hydroxy-3,5-dimethyl-6,7-dihydro-5H-indolizin-8-one);hydrate?
bis((5R,6S)-6-hydroxy-3,5-dimethyl-6,7-dihydro-5H-indolizin-8-one);hydrate has a molecular weight of 376.45 g/mol, XLogP of 1.78, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((5R,6S)-6-hydroxy-3,5-dimethyl-6,7-dihydro-5H-indolizin-8-one);hydrate is sourced from PubChem (CID 139048452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).