(1R,2S,8R,8aR)-1,2,8-trihydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C9H15NO4 — CID 67406642

IUPAC(1R,2S,8R,8aR)-1,2,8-trihydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC1C[C@@H](O)[C@@H]2[C@@H](O)[C@@H](O)CN2C1=O
InChIInChI=1S/C9H15NO4/c1-4-2-5(11)7-8(13)6(12)3-10(7)9(4)14/h4-8,11-13H,2-3H2,1H3/t4?,5-,6+,7-,8+/m1/s1
InChIKeyDDVHWVFDOZJVMS-LKRPSQJTSA-N
MW201.22 g/mol
LogP-1.68
Rot. Bonds

About (1R,2S,8R,8aR)-1,2,8-trihydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(1R,2S,8R,8aR)-1,2,8-trihydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 67406642) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (1R,2S,8R,8aR)-1,2,8-trihydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(1R,2S,8R,8aR)-1,2,8-trihydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID67406642
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(1R,2S,8R,8aR)-1,2,8-trihydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC1C[C@@H](O)[C@@H]2[C@@H](O)[C@@H](O)CN2C1=O
InChIInChI=1S/C9H15NO4/c1-4-2-5(11)7-8(13)6(12)3-10(7)9(4)14/h4-8,11-13H,2-3H2,1H3/t4?,5-,6+,7-,8+/m1/s1
InChIKeyDDVHWVFDOZJVMS-LKRPSQJTSA-N
XLogP-1.68
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,8aR)-1,2,8-trihydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (1R,2S,8R,8aR)-1,2,8-trihydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 67406642) is (1R,2S,8R,8aR)-1,2,8-trihydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (1R,2S,8R,8aR)-1,2,8-trihydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (1R,2S,8R,8aR)-1,2,8-trihydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC1C[C@@H](O)[C@@H]2[C@@H](O)[C@@H](O)CN2C1=O.
What is the InChIKey of (1R,2S,8R,8aR)-1,2,8-trihydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is DDVHWVFDOZJVMS-LKRPSQJTSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-2-5(11)7-8(13)6(12)3-10(7)9(4)14/h4-8,11-13H,2-3H2,1H3/t4?,5-,6+,7-,8+/m1/s1.
What are the key properties of (1R,2S,8R,8aR)-1,2,8-trihydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(1R,2S,8R,8aR)-1,2,8-trihydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 201.22 g/mol, XLogP of -1.68, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,8aR)-1,2,8-trihydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 67406642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).