(6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one

C16H29NO3 — CID 11044271

IUPAC(6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
SMILESCCCC[C@@H](C)[C@@H](O)[C@H]1C[C@](C)(O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C16H29NO3/c1-4-5-7-11(2)14(18)12-10-16(3,20)13-8-6-9-17(13)15(12)19/h11-14,18,20H,4-10H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1
InChIKeyBZOALJQVKZROGI-SSZWKKLZSA-N
MW283.41 g/mol
LogP1.94
Rot. Bonds5

About (6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one

(6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one (PubChem CID 11044271) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is (6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one.

Molecular Properties

Compound Name(6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
PubChem CID11044271
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name(6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
SMILESCCCC[C@@H](C)[C@@H](O)[C@H]1C[C@](C)(O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C16H29NO3/c1-4-5-7-11(2)14(18)12-10-16(3,20)13-8-6-9-17(13)15(12)19/h11-14,18,20H,4-10H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1
InChIKeyBZOALJQVKZROGI-SSZWKKLZSA-N
XLogP1.94
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 58289570
(3S,8S,8aS)-8-hydroxy-3-(hydroxymethyl)-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 11008929
(1R,3R,8R,8aS)-1,3-diethyl-8-methoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 134853765
(3R,8S,8aS)-3-ethyl-8-hydroxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 134969996
(1R,3S,6R,8aR)-6-tert-butyl-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 58289564
(1R,3S,6R,8aR)-1-hydroxy-5-oxo-6-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 58289646
(1R,2S,3R)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 59961744
(1R,2S)-8-hydroxy-3-(hydroxymethyl)-1,2-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 59961753
1,2,3-trihydroxy-6-(2-hydroxyethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 67341995
1,1,2-Trihydroxy-6-(2-hydroxyethyl)-2,3,6,7,8,8a-hexahydroindolizin-5-one
CID 67341996
(1R,2S,8R,8aR)-1,2,8-trihydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 67406642
1-hydroxy-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 69406593

Frequently Asked Questions

What is the IUPAC name of (6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The IUPAC name of (6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one (CID 11044271) is (6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one.
What is the SMILES notation for (6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The canonical SMILES for (6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one is CCCC[C@@H](C)[C@@H](O)[C@H]1C[C@](C)(O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
The InChIKey is BZOALJQVKZROGI-SSZWKKLZSA-N. The full InChI is InChI=1S/C16H29NO3/c1-4-5-7-11(2)14(18)12-10-16(3,20)13-8-6-9-17(13)15(12)19/h11-14,18,20H,4-10H2,1-3H3/t11-,12-,13+,14-,16+/m1/s1.
What are the key properties of (6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one?
(6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one has a molecular weight of 283.41 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S,8aS)-8-hydroxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-8-methyl-1,2,3,6,7,8a-hexahydroindolizin-5-one is sourced from PubChem (CID 11044271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).