(3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one

C18H23NO4 — CID 10403529

IUPAC(3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
SMILESCC1(C)O[C@H]2[C@H]3[C@H](OCc4ccccc4)CCC(=O)N3C[C@H]2O1
InChIInChI=1S/C18H23NO4/c1-18(2)22-14-10-19-15(20)9-8-13(16(19)17(14)23-18)21-11-12-6-4-3-5-7-12/h3-7,13-14,16-17H,8-11H2,1-2H3/t13-,14-,16-,17-/m1/s1
InChIKeyPLJKHUCAXBQWRN-MUIFIZLQSA-N
MW317.38 g/mol
LogP2.10
Rot. Bonds3

About (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one

(3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one (PubChem CID 10403529) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one.

Molecular Properties

Compound Name(3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
PubChem CID10403529
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
SMILESCC1(C)O[C@H]2[C@H]3[C@H](OCc4ccccc4)CCC(=O)N3C[C@H]2O1
InChIInChI=1S/C18H23NO4/c1-18(2)22-14-10-19-15(20)9-8-13(16(19)17(14)23-18)21-11-12-6-4-3-5-7-12/h3-7,13-14,16-17H,8-11H2,1-2H3/t13-,14-,16-,17-/m1/s1
InChIKeyPLJKHUCAXBQWRN-MUIFIZLQSA-N
XLogP2.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one with MolForge

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Related Compounds

[(1S,6R,7S,8R,8aR)-6-fluoro-7-hydroxy-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
CID 134934779
5-O-benzyl 4-O-methyl (4S)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
CID 391521
benzyl N-[(3aS,4S,7S,9aS)-4-fluoro-1,1-dimethoxy-5-methyl-8-oxo-2,3a,4,4a,5,6,7,9a-octahydrofuro[2,3-b]indolizin-7-yl]carbamate
CID 68392406
5-Benzyl 4-methyl 2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
CID 496482
5-O-benzyl 6-O-methyl (4aR,6S,7aS)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5,6-dicarboxylate
CID 11450919
(3S,8R,8aS)-3-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 101966481
[(8R,8aS)-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-3-yl] acetate
CID 101966483
(5S,6R,7S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxy-1-azabicyclo[4.2.0]octan-8-one
CID 102308623
(1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one
CID 102308769
(8r,8As)-8-(benzyloxy)-5-indolizidinone
CID 129822236
(8r,8Ar)-8-(benzyloxy)-5-indolizidinone
CID 129822662
(1s,8r,8Ar)-8-benzyloxy-1-(t-butyldimethylsilyloxy)-5-indolizidinone
CID 129822869

Frequently Asked Questions

What is the IUPAC name of (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The IUPAC name of (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one (CID 10403529) is (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one.
What is the SMILES notation for (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The canonical SMILES for (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one is CC1(C)O[C@H]2[C@H]3[C@H](OCc4ccccc4)CCC(=O)N3C[C@H]2O1.
What is the InChIKey of (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The InChIKey is PLJKHUCAXBQWRN-MUIFIZLQSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2)22-14-10-19-15(20)9-8-13(16(19)17(14)23-18)21-11-12-6-4-3-5-7-12/h3-7,13-14,16-17H,8-11H2,1-2H3/t13-,14-,16-,17-/m1/s1.
What are the key properties of (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
(3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one has a molecular weight of 317.38 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one is sourced from PubChem (CID 10403529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).