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

C11H17BrO4 — CID 66806841

IUPAC(3aS,5R,8S,9aR)-8-bromo-5,7,7-trimethyl-3a,4,5,8,9,9a-hexahydro-[1,3]dioxolo[4,5-d]oxocin-2-one
SMILESC[C@@H]1C[C@@H]2OC(=O)O[C@@H]2C[C@H](Br)C(C)(C)O1
InChIInChI=1S/C11H17BrO4/c1-6-4-7-8(15-10(13)14-7)5-9(12)11(2,3)16-6/h6-9H,4-5H2,1-3H3/t6-,7+,8-,9+/m1/s1
InChIKeyBFNMUFVVMFLHBG-XAVMHZPKSA-N
MW293.16 g/mol
LogP2.63
Rot. Bonds

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

(3aS,5R,8S,9aR)-8-bromo-5,7,7-trimethyl-3a,4,5,8,9,9a-hexahydro-[1,3]dioxolo[4,5-d]oxocin-2-one (PubChem CID 66806841) has the molecular formula C11H17BrO4 and a molecular weight of 293.16 g/mol. Its IUPAC name is (3aS,5R,8S,9aR)-8-bromo-5,7,7-trimethyl-3a,4,5,8,9,9a-hexahydro-[1,3]dioxolo[4,5-d]oxocin-2-one.

Molecular Properties

Compound Name(3aS,5R,8S,9aR)-8-bromo-5,7,7-trimethyl-3a,4,5,8,9,9a-hexahydro-[1,3]dioxolo[4,5-d]oxocin-2-one
PubChem CID66806841
Molecular FormulaC11H17BrO4
Molecular Weight293.16 g/mol
Exact Mass292.03
IUPAC Name(3aS,5R,8S,9aR)-8-bromo-5,7,7-trimethyl-3a,4,5,8,9,9a-hexahydro-[1,3]dioxolo[4,5-d]oxocin-2-one
SMILESC[C@@H]1C[C@@H]2OC(=O)O[C@@H]2C[C@H](Br)C(C)(C)O1
InChIInChI=1S/C11H17BrO4/c1-6-4-7-8(15-10(13)14-7)5-9(12)11(2,3)16-6/h6-9H,4-5H2,1-3H3/t6-,7+,8-,9+/m1/s1
InChIKeyBFNMUFVVMFLHBG-XAVMHZPKSA-N
XLogP2.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,5R,8S,9aR)-8-bromo-5,7,7-trimethyl-3a,4,5,8,9,9a-hexahydro-[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,8S,9aR)-8-bromo-5,7,7-trimethyl-3a,4,5,8,9,9a-hexahydro-[1,3]dioxolo[4,5-d]oxocin-2-one?
The IUPAC name of (3aS,5R,8S,9aR)-8-bromo-5,7,7-trimethyl-3a,4,5,8,9,9a-hexahydro-[1,3]dioxolo[4,5-d]oxocin-2-one (CID 66806841) is (3aS,5R,8S,9aR)-8-bromo-5,7,7-trimethyl-3a,4,5,8,9,9a-hexahydro-[1,3]dioxolo[4,5-d]oxocin-2-one.
What is the SMILES notation for (3aS,5R,8S,9aR)-8-bromo-5,7,7-trimethyl-3a,4,5,8,9,9a-hexahydro-[1,3]dioxolo[4,5-d]oxocin-2-one?
The canonical SMILES for (3aS,5R,8S,9aR)-8-bromo-5,7,7-trimethyl-3a,4,5,8,9,9a-hexahydro-[1,3]dioxolo[4,5-d]oxocin-2-one is C[C@@H]1C[C@@H]2OC(=O)O[C@@H]2C[C@H](Br)C(C)(C)O1.
What is the InChIKey of (3aS,5R,8S,9aR)-8-bromo-5,7,7-trimethyl-3a,4,5,8,9,9a-hexahydro-[1,3]dioxolo[4,5-d]oxocin-2-one?
The InChIKey is BFNMUFVVMFLHBG-XAVMHZPKSA-N. The full InChI is InChI=1S/C11H17BrO4/c1-6-4-7-8(15-10(13)14-7)5-9(12)11(2,3)16-6/h6-9H,4-5H2,1-3H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of (3aS,5R,8S,9aR)-8-bromo-5,7,7-trimethyl-3a,4,5,8,9,9a-hexahydro-[1,3]dioxolo[4,5-d]oxocin-2-one?
(3aS,5R,8S,9aR)-8-bromo-5,7,7-trimethyl-3a,4,5,8,9,9a-hexahydro-[1,3]dioxolo[4,5-d]oxocin-2-one has a molecular weight of 293.16 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,8S,9aR)-8-bromo-5,7,7-trimethyl-3a,4,5,8,9,9a-hexahydro-[1,3]dioxolo[4,5-d]oxocin-2-one is sourced from PubChem (CID 66806841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).