4,6-dimethylspiro[1,3-dioxane-2,11'-5b,6,7,8,9,11a-hexahydro-5aH-[1]benzothiolo[2,3-a]indolizine]

C19H25NO2S — CID 58649413

IUPAC4,6-dimethylspiro[1,3-dioxane-2,11'-5b,6,7,8,9,11a-hexahydro-5aH-[1]benzothiolo[2,3-a]indolizine]
SMILESCC1CC(C)OC2(O1)C1c3ccccc3SC1C1CCCCN12
InChIInChI=1S/C19H25NO2S/c1-12-11-13(2)22-19(21-12)17-14-7-3-4-9-16(14)23-18(17)15-8-5-6-10-20(15)19/h3-4,7,9,12-13,15,17-18H,5-6,8,10-11H2,1-2H3
InChIKeyLKAKRCAGHGVVAL-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.98
Rot. Bonds

About 4,6-dimethylspiro[1,3-dioxane-2,11'-5b,6,7,8,9,11a-hexahydro-5aH-[1]benzothiolo[2,3-a]indolizine]

4,6-dimethylspiro[1,3-dioxane-2,11'-5b,6,7,8,9,11a-hexahydro-5aH-[1]benzothiolo[2,3-a]indolizine] (PubChem CID 58649413) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is 4,6-dimethylspiro[1,3-dioxane-2,11'-5b,6,7,8,9,11a-hexahydro-5aH-[1]benzothiolo[2,3-a]indolizine].

Molecular Properties

Compound Name4,6-dimethylspiro[1,3-dioxane-2,11'-5b,6,7,8,9,11a-hexahydro-5aH-[1]benzothiolo[2,3-a]indolizine]
PubChem CID58649413
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Name4,6-dimethylspiro[1,3-dioxane-2,11'-5b,6,7,8,9,11a-hexahydro-5aH-[1]benzothiolo[2,3-a]indolizine]
SMILESCC1CC(C)OC2(O1)C1c3ccccc3SC1C1CCCCN12
InChIInChI=1S/C19H25NO2S/c1-12-11-13(2)22-19(21-12)17-14-7-3-4-9-16(14)23-18(17)15-8-5-6-10-20(15)19/h3-4,7,9,12-13,15,17-18H,5-6,8,10-11H2,1-2H3
InChIKeyLKAKRCAGHGVVAL-UHFFFAOYSA-N
XLogP3.98
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,6-dimethylspiro[1,3-dioxane-2,11'-5b,6,7,8,9,11a-hexahydro-5aH-[1]benzothiolo[2,3-a]indolizine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethylspiro[1,3-dioxane-2,11'-5b,6,7,8,9,11a-hexahydro-5aH-[1]benzothiolo[2,3-a]indolizine]?
The IUPAC name of 4,6-dimethylspiro[1,3-dioxane-2,11'-5b,6,7,8,9,11a-hexahydro-5aH-[1]benzothiolo[2,3-a]indolizine] (CID 58649413) is 4,6-dimethylspiro[1,3-dioxane-2,11'-5b,6,7,8,9,11a-hexahydro-5aH-[1]benzothiolo[2,3-a]indolizine].
What is the SMILES notation for 4,6-dimethylspiro[1,3-dioxane-2,11'-5b,6,7,8,9,11a-hexahydro-5aH-[1]benzothiolo[2,3-a]indolizine]?
The canonical SMILES for 4,6-dimethylspiro[1,3-dioxane-2,11'-5b,6,7,8,9,11a-hexahydro-5aH-[1]benzothiolo[2,3-a]indolizine] is CC1CC(C)OC2(O1)C1c3ccccc3SC1C1CCCCN12.
What is the InChIKey of 4,6-dimethylspiro[1,3-dioxane-2,11'-5b,6,7,8,9,11a-hexahydro-5aH-[1]benzothiolo[2,3-a]indolizine]?
The InChIKey is LKAKRCAGHGVVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-12-11-13(2)22-19(21-12)17-14-7-3-4-9-16(14)23-18(17)15-8-5-6-10-20(15)19/h3-4,7,9,12-13,15,17-18H,5-6,8,10-11H2,1-2H3.
What are the key properties of 4,6-dimethylspiro[1,3-dioxane-2,11'-5b,6,7,8,9,11a-hexahydro-5aH-[1]benzothiolo[2,3-a]indolizine]?
4,6-dimethylspiro[1,3-dioxane-2,11'-5b,6,7,8,9,11a-hexahydro-5aH-[1]benzothiolo[2,3-a]indolizine] has a molecular weight of 331.48 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylspiro[1,3-dioxane-2,11'-5b,6,7,8,9,11a-hexahydro-5aH-[1]benzothiolo[2,3-a]indolizine] is sourced from PubChem (CID 58649413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).