1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate

C28H48O4S2 — CID 161002860

IUPAC1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCC1SCCCS1
InChIInChI=1S/C17H28O2.C11H20O2S2/c1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-11(2,3)10(12)13-8-9-14-6-5-7-15-9/h11-14H,5-10H2,1-4H3;9H,4-8H2,1-3H3
InChIKeyTWCNZPXBCWIWOR-UHFFFAOYSA-N
MW512.82 g/mol
LogP7.34
Rot. Bonds7

About 1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate

1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 161002860) has the molecular formula C28H48O4S2 and a molecular weight of 512.82 g/mol. Its IUPAC name is 1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
PubChem CID161002860
Molecular FormulaC28H48O4S2
Molecular Weight512.82 g/mol
Exact Mass512.30
IUPAC Name1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCC1SCCCS1
InChIInChI=1S/C17H28O2.C11H20O2S2/c1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-11(2,3)10(12)13-8-9-14-6-5-7-15-9/h11-14H,5-10H2,1-4H3;9H,4-8H2,1-3H3
InChIKeyTWCNZPXBCWIWOR-UHFFFAOYSA-N
XLogP7.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The IUPAC name of 1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate (CID 161002860) is 1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The canonical SMILES for 1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCC1SCCCS1.
What is the InChIKey of 1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The InChIKey is TWCNZPXBCWIWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2.C11H20O2S2/c1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-11(2,3)10(12)13-8-9-14-6-5-7-15-9/h11-14H,5-10H2,1-4H3;9H,4-8H2,1-3H3.
What are the key properties of 1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?
1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 512.82 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 161002860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).