(3aR,5S,6R,8S,10aS)-5-bromo-6-ethyl-8-pentyl-3a,4,5,6,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-e]oxonin-2-one

C16H27BrO4 — CID 56959019

IUPAC(3aR,5S,6R,8S,10aS)-5-bromo-6-ethyl-8-pentyl-3a,4,5,6,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-e]oxonin-2-one
SMILESCCCCC[C@H]1CC[C@@H]2OC(=O)O[C@@H]2C[C@H](Br)[C@@H](CC)O1
InChIInChI=1S/C16H27BrO4/c1-3-5-6-7-11-8-9-14-15(21-16(18)20-14)10-12(17)13(4-2)19-11/h11-15H,3-10H2,1-2H3/t11-,12-,13+,14-,15+/m0/s1
InChIKeyXKATUQGFZJOYNC-SBJFKYEJSA-N
MW363.29 g/mol
LogP4.58
Rot. Bonds5

About (3aR,5S,6R,8S,10aS)-5-bromo-6-ethyl-8-pentyl-3a,4,5,6,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-e]oxonin-2-one

(3aR,5S,6R,8S,10aS)-5-bromo-6-ethyl-8-pentyl-3a,4,5,6,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-e]oxonin-2-one (PubChem CID 56959019) has the molecular formula C16H27BrO4 and a molecular weight of 363.29 g/mol. Its IUPAC name is (3aR,5S,6R,8S,10aS)-5-bromo-6-ethyl-8-pentyl-3a,4,5,6,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-e]oxonin-2-one.

Molecular Properties

Compound Name(3aR,5S,6R,8S,10aS)-5-bromo-6-ethyl-8-pentyl-3a,4,5,6,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-e]oxonin-2-one
PubChem CID56959019
Molecular FormulaC16H27BrO4
Molecular Weight363.29 g/mol
Exact Mass362.11
IUPAC Name(3aR,5S,6R,8S,10aS)-5-bromo-6-ethyl-8-pentyl-3a,4,5,6,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-e]oxonin-2-one
SMILESCCCCC[C@H]1CC[C@@H]2OC(=O)O[C@@H]2C[C@H](Br)[C@@H](CC)O1
InChIInChI=1S/C16H27BrO4/c1-3-5-6-7-11-8-9-14-15(21-16(18)20-14)10-12(17)13(4-2)19-11/h11-15H,3-10H2,1-2H3/t11-,12-,13+,14-,15+/m0/s1
InChIKeyXKATUQGFZJOYNC-SBJFKYEJSA-N
XLogP4.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,8S,10aS)-5-bromo-6-ethyl-8-pentyl-3a,4,5,6,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-e]oxonin-2-one?
The IUPAC name of (3aR,5S,6R,8S,10aS)-5-bromo-6-ethyl-8-pentyl-3a,4,5,6,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-e]oxonin-2-one (CID 56959019) is (3aR,5S,6R,8S,10aS)-5-bromo-6-ethyl-8-pentyl-3a,4,5,6,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-e]oxonin-2-one.
What is the SMILES notation for (3aR,5S,6R,8S,10aS)-5-bromo-6-ethyl-8-pentyl-3a,4,5,6,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-e]oxonin-2-one?
The canonical SMILES for (3aR,5S,6R,8S,10aS)-5-bromo-6-ethyl-8-pentyl-3a,4,5,6,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-e]oxonin-2-one is CCCCC[C@H]1CC[C@@H]2OC(=O)O[C@@H]2C[C@H](Br)[C@@H](CC)O1.
What is the InChIKey of (3aR,5S,6R,8S,10aS)-5-bromo-6-ethyl-8-pentyl-3a,4,5,6,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-e]oxonin-2-one?
The InChIKey is XKATUQGFZJOYNC-SBJFKYEJSA-N. The full InChI is InChI=1S/C16H27BrO4/c1-3-5-6-7-11-8-9-14-15(21-16(18)20-14)10-12(17)13(4-2)19-11/h11-15H,3-10H2,1-2H3/t11-,12-,13+,14-,15+/m0/s1.
What are the key properties of (3aR,5S,6R,8S,10aS)-5-bromo-6-ethyl-8-pentyl-3a,4,5,6,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-e]oxonin-2-one?
(3aR,5S,6R,8S,10aS)-5-bromo-6-ethyl-8-pentyl-3a,4,5,6,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-e]oxonin-2-one has a molecular weight of 363.29 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,8S,10aS)-5-bromo-6-ethyl-8-pentyl-3a,4,5,6,8,9,10,10a-octahydro-[1,3]dioxolo[4,5-e]oxonin-2-one is sourced from PubChem (CID 56959019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).