(3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one

C14H21BrO4 — CID 162412845

IUPAC(3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
SMILESO=C1C[C@H](CCCCO)[C@@H]2[C@H]1CC(Br)C21OCCO1
InChIInChI=1S/C14H21BrO4/c15-12-8-10-11(17)7-9(3-1-2-4-16)13(10)14(12)18-5-6-19-14/h9-10,12-13,16H,1-8H2/t9-,10-,12?,13+/m0/s1
InChIKeyKHKLUKFSTTYKQR-GQXHLNNXSA-N
MW333.22 g/mol
LogP1.88
Rot. Bonds4

About (3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one

(3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one (PubChem CID 162412845) has the molecular formula C14H21BrO4 and a molecular weight of 333.22 g/mol. Its IUPAC name is (3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one.

Molecular Properties

Compound Name(3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
PubChem CID162412845
Molecular FormulaC14H21BrO4
Molecular Weight333.22 g/mol
Exact Mass332.06
IUPAC Name(3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one
SMILESO=C1C[C@H](CCCCO)[C@@H]2[C@H]1CC(Br)C21OCCO1
InChIInChI=1S/C14H21BrO4/c15-12-8-10-11(17)7-9(3-1-2-4-16)13(10)14(12)18-5-6-19-14/h9-10,12-13,16H,1-8H2/t9-,10-,12?,13+/m0/s1
InChIKeyKHKLUKFSTTYKQR-GQXHLNNXSA-N
XLogP1.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 51.88
H-Bond Donors ≤ 51
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 (3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one?
The IUPAC name of (3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one (CID 162412845) is (3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one.
What is the SMILES notation for (3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one?
The canonical SMILES for (3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one is O=C1C[C@H](CCCCO)[C@@H]2[C@H]1CC(Br)C21OCCO1.
What is the InChIKey of (3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one?
The InChIKey is KHKLUKFSTTYKQR-GQXHLNNXSA-N. The full InChI is InChI=1S/C14H21BrO4/c15-12-8-10-11(17)7-9(3-1-2-4-16)13(10)14(12)18-5-6-19-14/h9-10,12-13,16H,1-8H2/t9-,10-,12?,13+/m0/s1.
What are the key properties of (3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one?
(3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one has a molecular weight of 333.22 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydropentalene]-1'-one is sourced from PubChem (CID 162412845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).