1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone

C13H21NO4 — CID 177394957

IUPAC1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@H](O)CN2C1
InChIInChI=1S/C13H21NO4/c1-7(15)8-4-9-11-12(18-13(2,3)17-11)10(16)6-14(9)5-8/h8-12,16H,4-6H2,1-3H3/t8-,9-,10-,11-,12+/m1/s1
InChIKeyPOIZQTRSSIXBSO-OOCWMUITSA-N
MW255.31 g/mol
LogP0.16
Rot. Bonds1

About 1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone

1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone (PubChem CID 177394957) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone.

Molecular Properties

Compound Name1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone
PubChem CID177394957
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@H](O)CN2C1
InChIInChI=1S/C13H21NO4/c1-7(15)8-4-9-11-12(18-13(2,3)17-11)10(16)6-14(9)5-8/h8-12,16H,4-6H2,1-3H3/t8-,9-,10-,11-,12+/m1/s1
InChIKeyPOIZQTRSSIXBSO-OOCWMUITSA-N
XLogP0.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone with MolForge

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Related Compounds

(3aR,4S,6aS)-2,2,5-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
CID 58779058
(1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
CID 58816824
(3aS,4S,6R)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 169433456
(3aR,4R,6S,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 172641360
1-[(3aR,4S,6R,6aS)-2,2,6-trimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethanone
CID 59059709
6-hydroxy-3-[(4S,6R)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,6-dihydropyrimidin-2-one
CID 163525585
(1S,2S,6R,10R)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-ol
CID 10584219
(3aR,4S,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 11368010
1-[(4S,6R)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 89495296
diethyl 2-[[(3aR,4S,7R,7aR)-7-hydroxy-2,2-dimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]methylidene]propanedioate
CID 102259088
(3aR,4R,8R,8aR)-6-benzyl-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine-4,8-diol
CID 10424474
[(1S,2S,6R,7R,10S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl] acetate
CID 132500897

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone?
The IUPAC name of 1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone (CID 177394957) is 1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone.
What is the SMILES notation for 1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone?
The canonical SMILES for 1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone is CC(=O)[C@@H]1C[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@H](O)CN2C1.
What is the InChIKey of 1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone?
The InChIKey is POIZQTRSSIXBSO-OOCWMUITSA-N. The full InChI is InChI=1S/C13H21NO4/c1-7(15)8-4-9-11-12(18-13(2,3)17-11)10(16)6-14(9)5-8/h8-12,16H,4-6H2,1-3H3/t8-,9-,10-,11-,12+/m1/s1.
What are the key properties of 1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone?
1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone has a molecular weight of 255.31 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,8R,9aR,9bR)-4-hydroxy-2,2-dimethyl-3a,4,5,7,8,9,9a,9b-octahydro-[1,3]dioxolo[4,5-g]indolizin-8-yl]ethanone is sourced from PubChem (CID 177394957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).