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

C14H24O3 — CID 90682008

IUPAC[(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methanol
SMILESCC1(C)COC2(C[C@H]3CC(CO)C[C@H]3C2)OC1
InChIInChI=1S/C14H24O3/c1-13(2)8-16-14(17-9-13)5-11-3-10(7-15)4-12(11)6-14/h10-12,15H,3-9H2,1-2H3/t10?,11-,12+
InChIKeyKKIUSKUADKRJSK-YOGCLGLASA-N
MW240.34 g/mol
LogP2.18
Rot. Bonds1

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

[(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methanol (PubChem CID 90682008) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methanol.

Molecular Properties

Compound Name[(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methanol
PubChem CID90682008
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name[(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methanol
SMILESCC1(C)COC2(C[C@H]3CC(CO)C[C@H]3C2)OC1
InChIInChI=1S/C14H24O3/c1-13(2)8-16-14(17-9-13)5-11-3-10(7-15)4-12(11)6-14/h10-12,15H,3-9H2,1-2H3/t10?,11-,12+
InChIKeyKKIUSKUADKRJSK-YOGCLGLASA-N
XLogP2.18
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3'aS,6'aR)-5,5-dimethyl-hexahydro-1'H-spiro[1,3-dioxane-2,2'-pentalene]-5'-ol
CID 11368129
(1'R,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-ol
CID 90681906
(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-ol
CID 90681907
5,5-dimethyl-hexahydro-1'H-spiro[1,3-dioxane-2,2'-pentalene]-5'-ol
CID 13247525
5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 167097593
(5,5-Dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol
CID 14061438
[(1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol
CID 58025209
(1'S,2'R,3'aR,6'aS)-1'-(hydroxymethyl)-2',5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-5-ol
CID 59531233
2-[[(3aR,4S,5R,6aR)-2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-(hydroxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]methyl]-2-methylpropane-1,3-diol
CID 67792951
[(1'S,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methyl hydrogen carbonate
CID 67931876
[(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol
CID 70934578
(3aS,6aR)-2,5',5'-trimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxane]-2-ol
CID 90137019

Frequently Asked Questions

What is the IUPAC name of [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methanol?
The IUPAC name of [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methanol (CID 90682008) is [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methanol.
What is the SMILES notation for [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methanol?
The canonical SMILES for [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methanol is CC1(C)COC2(C[C@H]3CC(CO)C[C@H]3C2)OC1.
What is the InChIKey of [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methanol?
The InChIKey is KKIUSKUADKRJSK-YOGCLGLASA-N. The full InChI is InChI=1S/C14H24O3/c1-13(2)8-16-14(17-9-13)5-11-3-10(7-15)4-12(11)6-14/h10-12,15H,3-9H2,1-2H3/t10?,11-,12+.
What are the key properties of [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methanol?
[(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methanol has a molecular weight of 240.34 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methanol is sourced from PubChem (CID 90682008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).