(3aS,5S,7S,10aR)-7-[(1S)-1-bromopropyl]-5-methyl-3a,4,5,7,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-d]oxonin-2-one

C13H21BrO4 — CID 56959021

IUPAC(3aS,5S,7S,10aR)-7-[(1S)-1-bromopropyl]-5-methyl-3a,4,5,7,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-d]oxonin-2-one
SMILESCC[C@H](Br)[C@@H]1CCC[C@H]2OC(=O)O[C@H]2C[C@H](C)O1
InChIInChI=1S/C13H21BrO4/c1-3-9(14)10-5-4-6-11-12(7-8(2)16-10)18-13(15)17-11/h8-12H,3-7H2,1-2H3/t8-,9-,10-,11+,12-/m0/s1
InChIKeyAFMRJUKGBFXKKA-NGDQXYMTSA-N
MW321.21 g/mol
LogP3.41
Rot. Bonds2

About (3aS,5S,7S,10aR)-7-[(1S)-1-bromopropyl]-5-methyl-3a,4,5,7,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-d]oxonin-2-one

(3aS,5S,7S,10aR)-7-[(1S)-1-bromopropyl]-5-methyl-3a,4,5,7,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-d]oxonin-2-one (PubChem CID 56959021) has the molecular formula C13H21BrO4 and a molecular weight of 321.21 g/mol. Its IUPAC name is (3aS,5S,7S,10aR)-7-[(1S)-1-bromopropyl]-5-methyl-3a,4,5,7,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-d]oxonin-2-one.

Molecular Properties

Compound Name(3aS,5S,7S,10aR)-7-[(1S)-1-bromopropyl]-5-methyl-3a,4,5,7,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-d]oxonin-2-one
PubChem CID56959021
Molecular FormulaC13H21BrO4
Molecular Weight321.21 g/mol
Exact Mass320.06
IUPAC Name(3aS,5S,7S,10aR)-7-[(1S)-1-bromopropyl]-5-methyl-3a,4,5,7,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-d]oxonin-2-one
SMILESCC[C@H](Br)[C@@H]1CCC[C@H]2OC(=O)O[C@H]2C[C@H](C)O1
InChIInChI=1S/C13H21BrO4/c1-3-9(14)10-5-4-6-11-12(7-8(2)16-10)18-13(15)17-11/h8-12H,3-7H2,1-2H3/t8-,9-,10-,11+,12-/m0/s1
InChIKeyAFMRJUKGBFXKKA-NGDQXYMTSA-N
XLogP3.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,5S,7S,10aR)-7-[(1S)-1-bromopropyl]-5-methyl-3a,4,5,7,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-d]oxonin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7S,10aR)-7-[(1S)-1-bromopropyl]-5-methyl-3a,4,5,7,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-d]oxonin-2-one?
The IUPAC name of (3aS,5S,7S,10aR)-7-[(1S)-1-bromopropyl]-5-methyl-3a,4,5,7,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-d]oxonin-2-one (CID 56959021) is (3aS,5S,7S,10aR)-7-[(1S)-1-bromopropyl]-5-methyl-3a,4,5,7,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-d]oxonin-2-one.
What is the SMILES notation for (3aS,5S,7S,10aR)-7-[(1S)-1-bromopropyl]-5-methyl-3a,4,5,7,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-d]oxonin-2-one?
The canonical SMILES for (3aS,5S,7S,10aR)-7-[(1S)-1-bromopropyl]-5-methyl-3a,4,5,7,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-d]oxonin-2-one is CC[C@H](Br)[C@@H]1CCC[C@H]2OC(=O)O[C@H]2C[C@H](C)O1.
What is the InChIKey of (3aS,5S,7S,10aR)-7-[(1S)-1-bromopropyl]-5-methyl-3a,4,5,7,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-d]oxonin-2-one?
The InChIKey is AFMRJUKGBFXKKA-NGDQXYMTSA-N. The full InChI is InChI=1S/C13H21BrO4/c1-3-9(14)10-5-4-6-11-12(7-8(2)16-10)18-13(15)17-11/h8-12H,3-7H2,1-2H3/t8-,9-,10-,11+,12-/m0/s1.
What are the key properties of (3aS,5S,7S,10aR)-7-[(1S)-1-bromopropyl]-5-methyl-3a,4,5,7,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-d]oxonin-2-one?
(3aS,5S,7S,10aR)-7-[(1S)-1-bromopropyl]-5-methyl-3a,4,5,7,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-d]oxonin-2-one has a molecular weight of 321.21 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7S,10aR)-7-[(1S)-1-bromopropyl]-5-methyl-3a,4,5,7,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-d]oxonin-2-one is sourced from PubChem (CID 56959021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).