(1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol

C12H20O4 — CID 11322138

IUPAC(1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol
SMILESCC1(C)OCC[C@]2(C[C@H](O)C[C@@H]3O[C@@]32C)O1
InChIInChI=1S/C12H20O4/c1-10(2)14-5-4-12(16-10)7-8(13)6-9-11(12,3)15-9/h8-9,13H,4-7H2,1-3H3/t8-,9+,11+,12-/m1/s1
InChIKeyQOCLMMBCXZJCOW-LLHIFLOGSA-N
MW228.29 g/mol
LogP1.21
Rot. Bonds

About (1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol

(1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol (PubChem CID 11322138) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol.

Molecular Properties

Compound Name(1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol
PubChem CID11322138
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol
SMILESCC1(C)OCC[C@]2(C[C@H](O)C[C@@H]3O[C@@]32C)O1
InChIInChI=1S/C12H20O4/c1-10(2)14-5-4-12(16-10)7-8(13)6-9-11(12,3)15-9/h8-9,13H,4-7H2,1-3H3/t8-,9+,11+,12-/m1/s1
InChIKeyQOCLMMBCXZJCOW-LLHIFLOGSA-N
XLogP1.21
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol with MolForge

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Related Compounds

tert-butyl-dimethyl-[(1'S,3'S,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-yl]oxysilane
CID 11175288
methyl 2-(2,4-dihydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
CID 22952272
(1R,6S,7R,9R)-7-[dimethyl(phenyl)silyl]-3,3-dimethyl-2,4-dioxatricyclo[4.4.4.01,6]tetradecan-9-ol
CID 23229017
(1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol
CID 139039054
(2S,4S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-ol
CID 11769525
2,2,6,6-tetramethyl-1,3-dioxocane
CID 100919422
(1S,6R)-10-oxatricyclo[4.3.1.01,6]decan-8-ol
CID 130622309
(1R)-1-methyl-2-oxabicyclo[1.1.0]butane
CID 173021460
(1,2,2-trimethyl-6-oxabicyclo[3.1.0]hexan-3-yl)methanol
CID 86256502
(5R,9S)-1,6-dioxaspiro[4.5]decan-9-ol
CID 130857690
1,6-dioxaspiro[4.5]decan-9-ol
CID 10975764
6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-3-ol
CID 72789838

Frequently Asked Questions

What is the IUPAC name of (1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol?
The IUPAC name of (1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol (CID 11322138) is (1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol.
What is the SMILES notation for (1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol?
The canonical SMILES for (1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol is CC1(C)OCC[C@]2(C[C@H](O)C[C@@H]3O[C@@]32C)O1.
What is the InChIKey of (1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol?
The InChIKey is QOCLMMBCXZJCOW-LLHIFLOGSA-N. The full InChI is InChI=1S/C12H20O4/c1-10(2)14-5-4-12(16-10)7-8(13)6-9-11(12,3)15-9/h8-9,13H,4-7H2,1-3H3/t8-,9+,11+,12-/m1/s1.
What are the key properties of (1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol?
(1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol has a molecular weight of 228.29 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol is sourced from PubChem (CID 11322138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).