(1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol

C13H22O4 — CID 90682015

IUPAC(1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol
SMILESCC1(C)COC2(CC[C@@H]3[C@@H](O)[C@H](O)C[C@@H]32)OC1
InChIInChI=1S/C13H22O4/c1-12(2)6-16-13(17-7-12)4-3-8-9(13)5-10(14)11(8)15/h8-11,14-15H,3-7H2,1-2H3/t8-,9-,10+,11+/m0/s1
InChIKeyLFNXPHMQCKXINB-UKKRHICBSA-N
MW242.31 g/mol
LogP0.91
Rot. Bonds

About (1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol

(1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol (PubChem CID 90682015) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol.

Molecular Properties

Compound Name(1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol
PubChem CID90682015
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol
SMILESCC1(C)COC2(CC[C@@H]3[C@@H](O)[C@H](O)C[C@@H]32)OC1
InChIInChI=1S/C13H22O4/c1-12(2)6-16-13(17-7-12)4-3-8-9(13)5-10(14)11(8)15/h8-11,14-15H,3-7H2,1-2H3/t8-,9-,10+,11+/m0/s1
InChIKeyLFNXPHMQCKXINB-UKKRHICBSA-N
XLogP0.91
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol?
The IUPAC name of (1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol (CID 90682015) is (1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol.
What is the SMILES notation for (1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol?
The canonical SMILES for (1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol is CC1(C)COC2(CC[C@@H]3[C@@H](O)[C@H](O)C[C@@H]32)OC1.
What is the InChIKey of (1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol?
The InChIKey is LFNXPHMQCKXINB-UKKRHICBSA-N. The full InChI is InChI=1S/C13H22O4/c1-12(2)6-16-13(17-7-12)4-3-8-9(13)5-10(14)11(8)15/h8-11,14-15H,3-7H2,1-2H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of (1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol?
(1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol has a molecular weight of 242.31 g/mol, XLogP of 0.91, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol is sourced from PubChem (CID 90682015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).