(2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one

C16H27NO5 — CID 71469870

IUPAC(2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one
SMILESCC[C@H]1CN2C(=O)CC[C@H]2[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIInChI=1S/C16H27NO5/c1-6-10-9-17-11(7-8-12(17)18)14-13(10)21-15(2,19-4)16(3,20-5)22-14/h10-11,13-14H,6-9H2,1-5H3/t10-,11-,13-,14-,15+,16+/m0/s1
InChIKeyYPBNNMOEAXTOSE-ZLUAVYQLSA-N
MW313.39 g/mol
LogP1.53
Rot. Bonds3

About (2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one

(2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one (PubChem CID 71469870) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is (2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one.

Molecular Properties

Compound Name(2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one
PubChem CID71469870
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name(2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one
SMILESCC[C@H]1CN2C(=O)CC[C@H]2[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12
InChIInChI=1S/C16H27NO5/c1-6-10-9-17-11(7-8-12(17)18)14-13(10)21-15(2,19-4)16(3,20-5)22-14/h10-11,13-14H,6-9H2,1-5H3/t10-,11-,13-,14-,15+,16+/m0/s1
InChIKeyYPBNNMOEAXTOSE-ZLUAVYQLSA-N
XLogP1.53
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one with MolForge

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Related Compounds

(3aS,4S,9aS,9bR)-4-ethyl-2,2-dimethyl-4,5,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-g]indolizin-7-one
CID 71469869
[(6S,7S,8S,8aS)-7-acetyloxy-6-ethyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate
CID 124011982

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one?
The IUPAC name of (2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one (CID 71469870) is (2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one.
What is the SMILES notation for (2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one?
The canonical SMILES for (2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one is CC[C@H]1CN2C(=O)CC[C@H]2[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12.
What is the InChIKey of (2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one?
The InChIKey is YPBNNMOEAXTOSE-ZLUAVYQLSA-N. The full InChI is InChI=1S/C16H27NO5/c1-6-10-9-17-11(7-8-12(17)18)14-13(10)21-15(2,19-4)16(3,20-5)22-14/h10-11,13-14H,6-9H2,1-5H3/t10-,11-,13-,14-,15+,16+/m0/s1.
What are the key properties of (2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one?
(2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one has a molecular weight of 313.39 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aS,5S,10aS,10bS)-5-ethyl-2,3-dimethoxy-2,3-dimethyl-5,6,9,10,10a,10b-hexahydro-4aH-[1,4]dioxino[2,3-g]indolizin-8-one is sourced from PubChem (CID 71469870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).