(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

C16H28O3 — CID 90681907

IUPAC(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
SMILESC[C@@H]1[C@H](O)C[C@]2(C)CC3(C[C@]12C)OCC(C)(C)CO3
InChIInChI=1S/C16H28O3/c1-11-12(17)6-14(4)7-16(8-15(11,14)5)18-9-13(2,3)10-19-16/h11-12,17H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1
InChIKeyQRQYYJQUDGHCLY-QHSBEEBCSA-N
MW268.40 g/mol
LogP2.96
Rot. Bonds

About (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

(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 (PubChem CID 90681907) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90681907
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(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
SMILESC[C@@H]1[C@H](O)C[C@]2(C)CC3(C[C@]12C)OCC(C)(C)CO3
InChIInChI=1S/C16H28O3/c1-11-12(17)6-14(4)7-16(8-15(11,14)5)18-9-13(2,3)10-19-16/h11-12,17H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1
InChIKeyQRQYYJQUDGHCLY-QHSBEEBCSA-N
XLogP2.96
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 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
[(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
(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
5,5-dimethyl-hexahydro-1'H-spiro[1,3-dioxane-2,2'-pentalene]-5'-ol
CID 13247525
[(1'S,2'R,3'aR,6'aS)-2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol
CID 14130004
(1'R,2'R,3'aR,6'aS)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbonitrile
CID 12112840
(1'R,3'aR,9'R,9'aR)-1',8',8'-trimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7,9,9a-octahydro-1H-cyclopenta[8]annulene]-9'-ol
CID 139057880
(2R,3S,3aR,6aS)-3,4,4,5,5'-pentamethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]
CID 155935315
(1'R,2'R,3'aR,6'aS)-5,5-dimethyl-1'-prop-2-enylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
CID 71606336
(1'S,2'S,3'aS,6'aR)-1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
CID 130763756
[2'-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol
CID 14130003

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@H](O)C[C@]2(C)CC3(C[C@]12C)OCC(C)(C)CO3.
What is the InChIKey of (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?
The InChIKey is QRQYYJQUDGHCLY-QHSBEEBCSA-N. The full InChI is InChI=1S/C16H28O3/c1-11-12(17)6-14(4)7-16(8-15(11,14)5)18-9-13(2,3)10-19-16/h11-12,17H,6-10H2,1-5H3/t11-,12-,14-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 268.40 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90681907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).