1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol

C18H32O7 — CID 58860259

IUPAC1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol
SMILESCCCCOC(C)O[C@@H]1[C@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1C(O)CO
InChIInChI=1S/C18H32O7/c1-3-4-10-21-12(2)22-15-14(13(20)11-19)23-17-16(15)24-18(25-17)8-6-5-7-9-18/h12-17,19-20H,3-11H2,1-2H3/t12?,13?,14-,15+,16-,17-/m1/s1
InChIKeyIXPGLRWJBMNBLU-VONXPYPISA-N
MW360.45 g/mol
LogP1.69
Rot. Bonds8

About 1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol

1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol (PubChem CID 58860259) has the molecular formula C18H32O7 and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol
PubChem CID58860259
Molecular FormulaC18H32O7
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Name1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol
SMILESCCCCOC(C)O[C@@H]1[C@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1C(O)CO
InChIInChI=1S/C18H32O7/c1-3-4-10-21-12(2)22-15-14(13(20)11-19)23-17-16(15)24-18(25-17)8-6-5-7-9-18/h12-17,19-20H,3-11H2,1-2H3/t12?,13?,14-,15+,16-,17-/m1/s1
InChIKeyIXPGLRWJBMNBLU-VONXPYPISA-N
XLogP1.69
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol 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 1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol?
The IUPAC name of 1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol (CID 58860259) is 1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol?
The canonical SMILES for 1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol is CCCCOC(C)O[C@@H]1[C@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1C(O)CO.
What is the InChIKey of 1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol?
The InChIKey is IXPGLRWJBMNBLU-VONXPYPISA-N. The full InChI is InChI=1S/C18H32O7/c1-3-4-10-21-12(2)22-15-14(13(20)11-19)23-17-16(15)24-18(25-17)8-6-5-7-9-18/h12-17,19-20H,3-11H2,1-2H3/t12?,13?,14-,15+,16-,17-/m1/s1.
What are the key properties of 1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol?
1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol has a molecular weight of 360.45 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6S,6aR)-6-(1-butoxyethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-5-yl]ethane-1,2-diol is sourced from PubChem (CID 58860259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).