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

C14H22O4 — CID 90682020

IUPAC(3'aR,6'aR)-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydropentalene]-1'-one
SMILESO=C1CC(CCCCO)[C@H]2CCC3(OCCO3)[C@@H]12
InChIInChI=1S/C14H22O4/c15-6-2-1-3-10-9-12(16)13-11(10)4-5-14(13)17-7-8-18-14/h10-11,13,15H,1-9H2/t10?,11-,13-/m1/s1
InChIKeyZGJUVXLNLYHWAR-LIXJUXSLSA-N
MW254.33 g/mol
LogP1.51
Rot. Bonds4

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

(3'aR,6'aR)-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydropentalene]-1'-one (PubChem CID 90682020) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3'aR,6'aR)-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydropentalene]-1'-one.

Molecular Properties

Compound Name(3'aR,6'aR)-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydropentalene]-1'-one
PubChem CID90682020
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(3'aR,6'aR)-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydropentalene]-1'-one
SMILESO=C1CC(CCCCO)[C@H]2CCC3(OCCO3)[C@@H]12
InChIInChI=1S/C14H22O4/c15-6-2-1-3-10-9-12(16)13-11(10)4-5-14(13)17-7-8-18-14/h10-11,13,15H,1-9H2/t10?,11-,13-/m1/s1
InChIKeyZGJUVXLNLYHWAR-LIXJUXSLSA-N
XLogP1.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3'aR,6'aR)-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydropentalene]-1'-one?
The IUPAC name of (3'aR,6'aR)-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydropentalene]-1'-one (CID 90682020) is (3'aR,6'aR)-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydropentalene]-1'-one.
What is the SMILES notation for (3'aR,6'aR)-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydropentalene]-1'-one?
The canonical SMILES for (3'aR,6'aR)-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydropentalene]-1'-one is O=C1CC(CCCCO)[C@H]2CCC3(OCCO3)[C@@H]12.
What is the InChIKey of (3'aR,6'aR)-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydropentalene]-1'-one?
The InChIKey is ZGJUVXLNLYHWAR-LIXJUXSLSA-N. The full InChI is InChI=1S/C14H22O4/c15-6-2-1-3-10-9-12(16)13-11(10)4-5-14(13)17-7-8-18-14/h10-11,13,15H,1-9H2/t10?,11-,13-/m1/s1.
What are the key properties of (3'aR,6'aR)-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydropentalene]-1'-one?
(3'aR,6'aR)-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydropentalene]-1'-one has a molecular weight of 254.33 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,6'aR)-3'-(4-hydroxybutyl)spiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydropentalene]-1'-one is sourced from PubChem (CID 90682020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).