(3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one

C12H19BrO4 — CID 56961172

IUPAC(3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one
SMILESCC[C@H](Br)[C@@H]1CC[C@H]2OC(=O)O[C@H]2C[C@@H](C)O1
InChIInChI=1S/C12H19BrO4/c1-3-8(13)9-4-5-10-11(6-7(2)15-9)17-12(14)16-10/h7-11H,3-6H2,1-2H3/t7-,8+,9+,10-,11+/m1/s1
InChIKeyINVCFQVGELHYOK-KJPMQGKISA-N
MW307.18 g/mol
LogP3.02
Rot. Bonds2

About (3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one

(3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one (PubChem CID 56961172) has the molecular formula C12H19BrO4 and a molecular weight of 307.18 g/mol. Its IUPAC name is (3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one.

Molecular Properties

Compound Name(3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one
PubChem CID56961172
Molecular FormulaC12H19BrO4
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Name(3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one
SMILESCC[C@H](Br)[C@@H]1CC[C@H]2OC(=O)O[C@H]2C[C@@H](C)O1
InChIInChI=1S/C12H19BrO4/c1-3-8(13)9-4-5-10-11(6-7(2)15-9)17-12(14)16-10/h7-11H,3-6H2,1-2H3/t7-,8+,9+,10-,11+/m1/s1
InChIKeyINVCFQVGELHYOK-KJPMQGKISA-N
XLogP3.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one?
The IUPAC name of (3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one (CID 56961172) is (3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one.
What is the SMILES notation for (3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one?
The canonical SMILES for (3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one is CC[C@H](Br)[C@@H]1CC[C@H]2OC(=O)O[C@H]2C[C@@H](C)O1.
What is the InChIKey of (3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one?
The InChIKey is INVCFQVGELHYOK-KJPMQGKISA-N. The full InChI is InChI=1S/C12H19BrO4/c1-3-8(13)9-4-5-10-11(6-7(2)15-9)17-12(14)16-10/h7-11H,3-6H2,1-2H3/t7-,8+,9+,10-,11+/m1/s1.
What are the key properties of (3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one?
(3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one has a molecular weight of 307.18 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7S,9aR)-7-[(1S)-1-bromopropyl]-5-methyl-4,5,7,8,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-d]oxocin-2-one is sourced from PubChem (CID 56961172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).