(3aR,8S,9S,9aS,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

C20H27NO5 — CID 102017448

IUPAC(3aR,8S,9S,9aS,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
SMILESCC1(C)O[C@H]2[C@@H]3[C@@H](O)[C@@H](CCOCc4ccccc4)CC(=O)N3C[C@H]2O1
InChIInChI=1S/C20H27NO5/c1-20(2)25-15-11-21-16(22)10-14(18(23)17(21)19(15)26-20)8-9-24-12-13-6-4-3-5-7-13/h3-7,14-15,17-19,23H,8-12H2,1-2H3/t14-,15+,17-,18-,19+/m0/s1
InChIKeyOHVZCTIYCFXWRG-HAYURNKSSA-N
MW361.44 g/mol
LogP1.71
Rot. Bonds5

About (3aR,8S,9S,9aS,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

(3aR,8S,9S,9aS,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 (PubChem CID 102017448) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is (3aR,8S,9S,9aS,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.

Molecular Properties

Compound Name(3aR,8S,9S,9aS,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
PubChem CID102017448
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name(3aR,8S,9S,9aS,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
SMILESCC1(C)O[C@H]2[C@@H]3[C@@H](O)[C@@H](CCOCc4ccccc4)CC(=O)N3C[C@H]2O1
InChIInChI=1S/C20H27NO5/c1-20(2)25-15-11-21-16(22)10-14(18(23)17(21)19(15)26-20)8-9-24-12-13-6-4-3-5-7-13/h3-7,14-15,17-19,23H,8-12H2,1-2H3/t14-,15+,17-,18-,19+/m0/s1
InChIKeyOHVZCTIYCFXWRG-HAYURNKSSA-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'}

Analyze (3aR,8S,9S,9aS,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 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
benzyl N-[(1R,3aS,4S,7S,9aR)-4-fluoro-1-hydroxy-5-methyl-8-oxo-2,3a,4,4a,5,6,7,9a-octahydro-1H-furo[2,3-b]indolizin-7-yl]carbamate
CID 68392405
(2S,3S,7S,8aR)-7-[(E)-1-hydroxyhept-2-enyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11188370
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
(3aS,5S,6aS)-4-[(2S,4R)-2-(3-fluorophenyl)oxane-4-carbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-5-carboxylic acid
CID 166304224
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,8S,9S,9aS,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?
The IUPAC name of (3aR,8S,9S,9aS,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 102017448) is (3aR,8S,9S,9aS,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.
What is the SMILES notation for (3aR,8S,9S,9aS,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?
The canonical SMILES for (3aR,8S,9S,9aS,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 is CC1(C)O[C@H]2[C@@H]3[C@@H](O)[C@@H](CCOCc4ccccc4)CC(=O)N3C[C@H]2O1.
What is the InChIKey of (3aR,8S,9S,9aS,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?
The InChIKey is OHVZCTIYCFXWRG-HAYURNKSSA-N. The full InChI is InChI=1S/C20H27NO5/c1-20(2)25-15-11-21-16(22)10-14(18(23)17(21)19(15)26-20)8-9-24-12-13-6-4-3-5-7-13/h3-7,14-15,17-19,23H,8-12H2,1-2H3/t14-,15+,17-,18-,19+/m0/s1.
What are the key properties of (3aR,8S,9S,9aS,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?
(3aR,8S,9S,9aS,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 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 (3aR,8S,9S,9aS,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 is sourced from PubChem (CID 102017448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).