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

C18H23NO4 — CID 11244026

IUPAC(3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one
SMILESCC1(C)O[C@H]2[C@H]3[C@H](OCc4ccccc4)CCCN3C(=O)[C@H]2O1
InChIInChI=1S/C18H23NO4/c1-18(2)22-15-14-13(21-11-12-7-4-3-5-8-12)9-6-10-19(14)17(20)16(15)23-18/h3-5,7-8,13-16H,6,9-11H2,1-2H3/t13-,14-,15+,16+/m1/s1
InChIKeyOBSSAPGNWMKUQD-WCVJEAGWSA-N
MW317.38 g/mol
LogP2.10
Rot. Bonds3

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

(3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one (PubChem CID 11244026) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one.

Molecular Properties

Compound Name(3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one
PubChem CID11244026
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one
SMILESCC1(C)O[C@H]2[C@H]3[C@H](OCc4ccccc4)CCCN3C(=O)[C@H]2O1
InChIInChI=1S/C18H23NO4/c1-18(2)22-15-14-13(21-11-12-7-4-3-5-8-12)9-6-10-19(14)17(20)16(15)23-18/h3-5,7-8,13-16H,6,9-11H2,1-2H3/t13-,14-,15+,16+/m1/s1
InChIKeyOBSSAPGNWMKUQD-WCVJEAGWSA-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 (3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one with MolForge

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Related Compounds

(2R)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-morpholin-4-yl-2-phenylmethoxyethanone
CID 44249105
methyl (4R,5R)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 101773082
methyl (1S,2S,4R,8R,9R)-7-oxo-4-phenylmethoxy-10,11-dioxa-6-azatricyclo[6.2.1.02,6]undecane-9-carboxylate
CID 101773083
methyl (1R,2S,4R,8S,9S)-7-oxo-4-phenylmethoxy-10,11-dioxa-6-azatricyclo[6.2.1.02,6]undecane-9-carboxylate
CID 101773085
(1S,2S,3R,8S)-3-methoxy-8-phenyl-9,11-dioxa-5-azatricyclo[6.2.1.02,5]undecan-4-one
CID 102308769
methyl (4S)-5-[(2S,4R)-2-(dimethoxymethyl)-4-phenylmethoxypyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134864429
[(2S,3R)-3-phenyloxiran-2-yl]-(12-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-5-yl)methanone
CID 135037124
[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-(2-oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)methanone
CID 162402981
CID 162402982
CID 162402982
[(1S,6R,7S,8R,8aR)-7-acetyloxy-6-fluoro-5-oxo-8-phenylmethoxy-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
CID 14887492
(3aR,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizine
CID 10402736
tert-butyl (3aR,4S,7aR)-2,2-dimethyl-7-oxo-4-(phenylmethoxymethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 60153740

Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one?
The IUPAC name of (3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one (CID 11244026) is (3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one.
What is the SMILES notation for (3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one?
The canonical SMILES for (3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one is CC1(C)O[C@H]2[C@H]3[C@H](OCc4ccccc4)CCCN3C(=O)[C@H]2O1.
What is the InChIKey of (3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one?
The InChIKey is OBSSAPGNWMKUQD-WCVJEAGWSA-N. The full InChI is InChI=1S/C18H23NO4/c1-18(2)22-15-14-13(21-11-12-7-4-3-5-8-12)9-6-10-19(14)17(20)16(15)23-18/h3-5,7-8,13-16H,6,9-11H2,1-2H3/t13-,14-,15+,16+/m1/s1.
What are the key properties of (3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one?
(3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-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 (3aS,9R,9aR,9bS)-2,2-dimethyl-9-phenylmethoxy-6,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-4-one is sourced from PubChem (CID 11244026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).