(1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol

C14H23BrO4 — CID 162412840

IUPAC(1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol
SMILESOCCCC[C@H]1C[C@H](O)[C@@H]2CC(Br)C3(OCCO3)[C@H]12
InChIInChI=1S/C14H23BrO4/c15-12-8-10-11(17)7-9(3-1-2-4-16)13(10)14(12)18-5-6-19-14/h9-13,16-17H,1-8H2/t9-,10-,11-,12?,13+/m0/s1
InChIKeyUHPSTLNCWVYTSK-HOJJEXJGSA-N
MW335.24 g/mol
LogP1.67
Rot. Bonds4

About (1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol

(1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol (PubChem CID 162412840) has the molecular formula C14H23BrO4 and a molecular weight of 335.24 g/mol. Its IUPAC name is (1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol.

Molecular Properties

Compound Name(1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol
PubChem CID162412840
Molecular FormulaC14H23BrO4
Molecular Weight335.24 g/mol
Exact Mass334.08
IUPAC Name(1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol
SMILESOCCCC[C@H]1C[C@H](O)[C@@H]2CC(Br)C3(OCCO3)[C@H]12
InChIInChI=1S/C14H23BrO4/c15-12-8-10-11(17)7-9(3-1-2-4-16)13(10)14(12)18-5-6-19-14/h9-13,16-17H,1-8H2/t9-,10-,11-,12?,13+/m0/s1
InChIKeyUHPSTLNCWVYTSK-HOJJEXJGSA-N
XLogP1.67
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol?
The IUPAC name of (1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol (CID 162412840) is (1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol.
What is the SMILES notation for (1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol?
The canonical SMILES for (1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol is OCCCC[C@H]1C[C@H](O)[C@@H]2CC(Br)C3(OCCO3)[C@H]12.
What is the InChIKey of (1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol?
The InChIKey is UHPSTLNCWVYTSK-HOJJEXJGSA-N. The full InChI is InChI=1S/C14H23BrO4/c15-12-8-10-11(17)7-9(3-1-2-4-16)13(10)14(12)18-5-6-19-14/h9-13,16-17H,1-8H2/t9-,10-,11-,12?,13+/m0/s1.
What are the key properties of (1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol?
(1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol has a molecular weight of 335.24 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3'S,3'aR,6'aR)-5'-bromo-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-ol is sourced from PubChem (CID 162412840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).