(3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]

C22H32O3 — CID 90682009

IUPAC(3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
SMILESCc1cc(C)c(OC2C[C@@H]3CC4(C[C@@H]3C2)OCC(C)(C)CO4)c(C)c1
InChIInChI=1S/C22H32O3/c1-14-6-15(2)20(16(3)7-14)25-19-8-17-10-22(11-18(17)9-19)23-12-21(4,5)13-24-22/h6-7,17-19H,8-13H2,1-5H3/t17-,18+,19?
InChIKeyFGQZLYDGVXZEFD-DFNIBXOVSA-N
MW344.50 g/mol
LogP4.95
Rot. Bonds2

About (3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]

(3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] (PubChem CID 90682009) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene].

Molecular Properties

Compound Name(3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
PubChem CID90682009
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
SMILESCc1cc(C)c(OC2C[C@@H]3CC4(C[C@@H]3C2)OCC(C)(C)CO4)c(C)c1
InChIInChI=1S/C22H32O3/c1-14-6-15(2)20(16(3)7-14)25-19-8-17-10-22(11-18(17)9-19)23-12-21(4,5)13-24-22/h6-7,17-19H,8-13H2,1-5H3/t17-,18+,19?
InChIKeyFGQZLYDGVXZEFD-DFNIBXOVSA-N
XLogP4.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The IUPAC name of (3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] (CID 90682009) is (3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene].
What is the SMILES notation for (3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The canonical SMILES for (3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] is Cc1cc(C)c(OC2C[C@@H]3CC4(C[C@@H]3C2)OCC(C)(C)CO4)c(C)c1.
What is the InChIKey of (3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The InChIKey is FGQZLYDGVXZEFD-DFNIBXOVSA-N. The full InChI is InChI=1S/C22H32O3/c1-14-6-15(2)20(16(3)7-14)25-19-8-17-10-22(11-18(17)9-19)23-12-21(4,5)13-24-22/h6-7,17-19H,8-13H2,1-5H3/t17-,18+,19?.
What are the key properties of (3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
(3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] has a molecular weight of 344.50 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,6'aR)-5,5-dimethyl-2'-(2,4,6-trimethylphenoxy)spiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] is sourced from PubChem (CID 90682009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).