(3S,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol

C19H31NO4 — CID 175958587

IUPAC(3S,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol
SMILESCOC1=CC2=C(CCN3C[C@H](CC(C)(C)C)C(O)C[C@@H]23)CC1(O)O
InChIInChI=1S/C19H31NO4/c1-18(2,3)9-13-11-20-6-5-12-10-19(22,23)17(24-4)7-14(12)15(20)8-16(13)21/h7,13,15-16,21-23H,5-6,8-11H2,1-4H3/t13-,15-,16?/m0/s1
InChIKeyYBERWCTZMFQTKR-JFXOEICMSA-N
MW337.46 g/mol
LogP1.79
Rot. Bonds2

About (3S,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol

(3S,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol (PubChem CID 175958587) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is (3S,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol.

Molecular Properties

Compound Name(3S,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol
PubChem CID175958587
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name(3S,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol
SMILESCOC1=CC2=C(CCN3C[C@H](CC(C)(C)C)C(O)C[C@@H]23)CC1(O)O
InChIInChI=1S/C19H31NO4/c1-18(2,3)9-13-11-20-6-5-12-10-19(22,23)17(24-4)7-14(12)15(20)8-16(13)21/h7,13,15-16,21-23H,5-6,8-11H2,1-4H3/t13-,15-,16?/m0/s1
InChIKeyYBERWCTZMFQTKR-JFXOEICMSA-N
XLogP1.79
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol?
The IUPAC name of (3S,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol (CID 175958587) is (3S,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol.
What is the SMILES notation for (3S,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol?
The canonical SMILES for (3S,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol is COC1=CC2=C(CCN3C[C@H](CC(C)(C)C)C(O)C[C@@H]23)CC1(O)O.
What is the InChIKey of (3S,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol?
The InChIKey is YBERWCTZMFQTKR-JFXOEICMSA-N. The full InChI is InChI=1S/C19H31NO4/c1-18(2,3)9-13-11-20-6-5-12-10-19(22,23)17(24-4)7-14(12)15(20)8-16(13)21/h7,13,15-16,21-23H,5-6,8-11H2,1-4H3/t13-,15-,16?/m0/s1.
What are the key properties of (3S,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol?
(3S,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol has a molecular weight of 337.46 g/mol, XLogP of 1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11bS)-3-(2,2-dimethylpropyl)-10-methoxy-1,2,3,4,6,7,8,11b-octahydrobenzo[a]quinolizine-2,9,9-triol is sourced from PubChem (CID 175958587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).