(2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

C17H23NO6 — CID 101473210

IUPAC(2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESO=C1[C@H](O)[C@H](O)C[C@H]2C[C@@H](O)[C@H](OCc3ccccc3)[C@H](CO)N12
InChIInChI=1S/C17H23NO6/c19-8-12-16(24-9-10-4-2-1-3-5-10)14(21)7-11-6-13(20)15(22)17(23)18(11)12/h1-5,11-16,19-22H,6-9H2/t11-,12-,13+,14+,15+,16+/m0/s1
InChIKeyRHGHFWOQEANAAQ-KPRKPIBOSA-N
MW337.37 g/mol
LogP-0.98
Rot. Bonds4

About (2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

(2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (PubChem CID 101473210) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is (2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.

Molecular Properties

Compound Name(2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
PubChem CID101473210
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name(2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESO=C1[C@H](O)[C@H](O)C[C@H]2C[C@@H](O)[C@H](OCc3ccccc3)[C@H](CO)N12
InChIInChI=1S/C17H23NO6/c19-8-12-16(24-9-10-4-2-1-3-5-10)14(21)7-11-6-13(20)15(22)17(23)18(11)12/h1-5,11-16,19-22H,6-9H2/t11-,12-,13+,14+,15+,16+/m0/s1
InChIKeyRHGHFWOQEANAAQ-KPRKPIBOSA-N
XLogP-0.98
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-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

3-hydroxy-2-(hydroxymethyl)-5-phenylmethoxycyclopentan-1-one
CID 123567944
(1S,2R,4S,5S,6R)-6-chloro-5-phenylmethoxycyclohexane-1,2,4-triol
CID 100947422
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1S,2S,5R,6R,7R,8R)-5-(hydroxymethyl)-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 11303686
(1S,2S,3S,4R,5R)-5-amino-2,3,4-tris(phenylmethoxy)cyclohexan-1-ol
CID 15460032
(1S,2R,3R,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)cyclohexan-1-ol
CID 10025814
(1S,3R,4S)-5-methyl-2,3,4-tris(phenylmethoxy)cyclohexan-1-ol
CID 70901451
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The IUPAC name of (2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (CID 101473210) is (2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.
What is the SMILES notation for (2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The canonical SMILES for (2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is O=C1[C@H](O)[C@H](O)C[C@H]2C[C@@H](O)[C@H](OCc3ccccc3)[C@H](CO)N12.
What is the InChIKey of (2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The InChIKey is RHGHFWOQEANAAQ-KPRKPIBOSA-N. The full InChI is InChI=1S/C17H23NO6/c19-8-12-16(24-9-10-4-2-1-3-5-10)14(21)7-11-6-13(20)15(22)17(23)18(11)12/h1-5,11-16,19-22H,6-9H2/t11-,12-,13+,14+,15+,16+/m0/s1.
What are the key properties of (2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
(2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one has a molecular weight of 337.37 g/mol, XLogP of -0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S,7R,8R,9aS)-2,3,8-trihydroxy-6-(hydroxymethyl)-7-phenylmethoxy-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is sourced from PubChem (CID 101473210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).