(3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol

C14H24O3 — CID 90137019

IUPAC(3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol
SMILESCC1(C)COC2(C[C@H]3CC(C)(O)C[C@H]3C2)OC1
InChIInChI=1S/C14H24O3/c1-12(2)8-16-14(17-9-12)6-10-4-13(3,15)5-11(10)7-14/h10-11,15H,4-9H2,1-3H3/t10-,11+,13?
InChIKeyHBKFSMRGKYBWPH-QYJAPNMZSA-N
MW240.34 g/mol
LogP2.33
Rot. Bonds

About (3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol

(3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol (PubChem CID 90137019) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol.

Molecular Properties

Compound Name(3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol
PubChem CID90137019
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol
SMILESCC1(C)COC2(C[C@H]3CC(C)(O)C[C@H]3C2)OC1
InChIInChI=1S/C14H24O3/c1-12(2)8-16-14(17-9-12)6-10-4-13(3,15)5-11(10)7-14/h10-11,15H,4-9H2,1-3H3/t10-,11+,13?
InChIKeyHBKFSMRGKYBWPH-QYJAPNMZSA-N
XLogP2.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol 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 (3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol?
The IUPAC name of (3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol (CID 90137019) is (3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol.
What is the SMILES notation for (3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol?
The canonical SMILES for (3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol is CC1(C)COC2(C[C@H]3CC(C)(O)C[C@H]3C2)OC1.
What is the InChIKey of (3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol?
The InChIKey is HBKFSMRGKYBWPH-QYJAPNMZSA-N. The full InChI is InChI=1S/C14H24O3/c1-12(2)8-16-14(17-9-12)6-10-4-13(3,15)5-11(10)7-14/h10-11,15H,4-9H2,1-3H3/t10-,11+,13?.
What are the key properties of (3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol?
(3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol has a molecular weight of 240.34 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol is sourced from PubChem (CID 90137019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).