3'-chloro-5,5-dimethylspiro[1,3-dioxane-2,2'-1,4,5,6,7,7a-hexahydroindene]

C14H21ClO2 — CID 11459544

IUPAC3'-chloro-5,5-dimethylspiro[1,3-dioxane-2,2'-1,4,5,6,7,7a-hexahydroindene]
SMILESCC1(C)COC2(CC3CCCCC3=C2Cl)OC1
InChIInChI=1S/C14H21ClO2/c1-13(2)8-16-14(17-9-13)7-10-5-3-4-6-11(10)12(14)15/h10H,3-9H2,1-2H3
InChIKeyMGCNNKAEMNYTAP-UHFFFAOYSA-N
MW256.77 g/mol
LogP3.84
Rot. Bonds

About 3'-chloro-5,5-dimethylspiro[1,3-dioxane-2,2'-1,4,5,6,7,7a-hexahydroindene]

3'-chloro-5,5-dimethylspiro[1,3-dioxane-2,2'-1,4,5,6,7,7a-hexahydroindene] (PubChem CID 11459544) has the molecular formula C14H21ClO2 and a molecular weight of 256.77 g/mol. Its IUPAC name is 3'-chloro-5,5-dimethylspiro[1,3-dioxane-2,2'-1,4,5,6,7,7a-hexahydroindene].

Molecular Properties

Compound Name3'-chloro-5,5-dimethylspiro[1,3-dioxane-2,2'-1,4,5,6,7,7a-hexahydroindene]
PubChem CID11459544
Molecular FormulaC14H21ClO2
Molecular Weight256.77 g/mol
Exact Mass256.12
IUPAC Name3'-chloro-5,5-dimethylspiro[1,3-dioxane-2,2'-1,4,5,6,7,7a-hexahydroindene]
SMILESCC1(C)COC2(CC3CCCCC3=C2Cl)OC1
InChIInChI=1S/C14H21ClO2/c1-13(2)8-16-14(17-9-13)7-10-5-3-4-6-11(10)12(14)15/h10H,3-9H2,1-2H3
InChIKeyMGCNNKAEMNYTAP-UHFFFAOYSA-N
XLogP3.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.77
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3'-chloro-5,5-dimethylspiro[1,3-dioxane-2,2'-1,4,5,6,7,7a-hexahydroindene]?
The IUPAC name of 3'-chloro-5,5-dimethylspiro[1,3-dioxane-2,2'-1,4,5,6,7,7a-hexahydroindene] (CID 11459544) is 3'-chloro-5,5-dimethylspiro[1,3-dioxane-2,2'-1,4,5,6,7,7a-hexahydroindene].
What is the SMILES notation for 3'-chloro-5,5-dimethylspiro[1,3-dioxane-2,2'-1,4,5,6,7,7a-hexahydroindene]?
The canonical SMILES for 3'-chloro-5,5-dimethylspiro[1,3-dioxane-2,2'-1,4,5,6,7,7a-hexahydroindene] is CC1(C)COC2(CC3CCCCC3=C2Cl)OC1.
What is the InChIKey of 3'-chloro-5,5-dimethylspiro[1,3-dioxane-2,2'-1,4,5,6,7,7a-hexahydroindene]?
The InChIKey is MGCNNKAEMNYTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO2/c1-13(2)8-16-14(17-9-13)7-10-5-3-4-6-11(10)12(14)15/h10H,3-9H2,1-2H3.
What are the key properties of 3'-chloro-5,5-dimethylspiro[1,3-dioxane-2,2'-1,4,5,6,7,7a-hexahydroindene]?
3'-chloro-5,5-dimethylspiro[1,3-dioxane-2,2'-1,4,5,6,7,7a-hexahydroindene] has a molecular weight of 256.77 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-chloro-5,5-dimethylspiro[1,3-dioxane-2,2'-1,4,5,6,7,7a-hexahydroindene] is sourced from PubChem (CID 11459544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).