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

C20H27NO5 — CID 59100038

IUPAC(7R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
SMILESCC1(C)OC2CN3C(=O)[C@H](CCOCc4ccccc4)C[C@@H](O)[C@@H]3[C@@H]2O1
InChIInChI=1S/C20H27NO5/c1-20(2)25-16-11-21-17(18(16)26-20)15(22)10-14(19(21)23)8-9-24-12-13-6-4-3-5-7-13/h3-7,14-18,22H,8-12H2,1-2H3/t14-,15-,16?,17-,18-/m1/s1
InChIKeyXGVBMPXXCQEUJZ-LBEKTHFTSA-N
MW361.44 g/mol
LogP1.71
Rot. Bonds5

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

(7R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one (PubChem CID 59100038) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is (7R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one.

Molecular Properties

Compound Name(7R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
PubChem CID59100038
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name(7R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
SMILESCC1(C)OC2CN3C(=O)[C@H](CCOCc4ccccc4)C[C@@H](O)[C@@H]3[C@@H]2O1
InChIInChI=1S/C20H27NO5/c1-20(2)25-16-11-21-17(18(16)26-20)15(22)10-14(19(21)23)8-9-24-12-13-6-4-3-5-7-13/h3-7,14-18,22H,8-12H2,1-2H3/t14-,15-,16?,17-,18-/m1/s1
InChIKeyXGVBMPXXCQEUJZ-LBEKTHFTSA-N
XLogP1.71
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
benzyl (4aR,6S,7S,7aS)-6-(3-ethoxy-3-oxopropyl)-4a,7-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
CID 72196634
(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
(7S,8R,8aS)-7-hydroxy-8-methyl-8-phenylmethoxy-1,2,3,6,7,8a-hexahydroindolizin-5-one
CID 101755793
9-hydroxy-2,2-dimethyl-8-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 21363997
2,2-Dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol
CID 21364000
(7S,9R,9aR,9bS)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol
CID 59100006
(8R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-8-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 59100008
(3aR,7S,9R,9aS,9bS)-7-benzyl-9-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 59100013
(8S,9S,9aS,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol
CID 59100014
(7S,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one
CID 59100048
(8S,9R,9aR,9bS)-2,2-dimethyl-8-(2-phenylmethoxyethyl)-3a,4,6,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-a]indolizin-9-ol
CID 59100061

Frequently Asked Questions

What is the IUPAC name of (7R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The IUPAC name of (7R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one (CID 59100038) is (7R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one.
What is the SMILES notation for (7R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The canonical SMILES for (7R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one is CC1(C)OC2CN3C(=O)[C@H](CCOCc4ccccc4)C[C@@H](O)[C@@H]3[C@@H]2O1.
What is the InChIKey of (7R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
The InChIKey is XGVBMPXXCQEUJZ-LBEKTHFTSA-N. The full InChI is InChI=1S/C20H27NO5/c1-20(2)25-16-11-21-17(18(16)26-20)15(22)10-14(19(21)23)8-9-24-12-13-6-4-3-5-7-13/h3-7,14-18,22H,8-12H2,1-2H3/t14-,15-,16?,17-,18-/m1/s1.
What are the key properties of (7R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one?
(7R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one has a molecular weight of 361.44 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9R,9aR,9bS)-9-hydroxy-2,2-dimethyl-7-(2-phenylmethoxyethyl)-4,7,8,9,9a,9b-hexahydro-3aH-[1,3]dioxolo[4,5-a]indolizin-6-one is sourced from PubChem (CID 59100038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).