1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate

C27H46O5S2 — CID 159328975

IUPAC1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CSCCCS1
InChIInChI=1S/C16H26O3.C11H20O2S2/c1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-11(2,3)10(12)13-9-8-14-6-5-7-15-9/h11-12,18H,4-10H2,1-3H3;9H,4-8H2,1-3H3
InChIKeyLESQALRGFOWJOX-UHFFFAOYSA-N
MW514.79 g/mol
LogP6.21
Rot. Bonds6

About 1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate

1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate (PubChem CID 159328975) has the molecular formula C27H46O5S2 and a molecular weight of 514.79 g/mol. Its IUPAC name is 1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
PubChem CID159328975
Molecular FormulaC27H46O5S2
Molecular Weight514.79 g/mol
Exact Mass514.28
IUPAC Name1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CSCCCS1
InChIInChI=1S/C16H26O3.C11H20O2S2/c1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-11(2,3)10(12)13-9-8-14-6-5-7-15-9/h11-12,18H,4-10H2,1-3H3;9H,4-8H2,1-3H3
InChIKeyLESQALRGFOWJOX-UHFFFAOYSA-N
XLogP6.21
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.79
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158037887
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate
CID 123813247
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603
[2-(1,4-dithiocan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59638258
[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate
CID 70370799
[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
CID 67967638
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate
CID 159019710
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 165010277

Frequently Asked Questions

What is the IUPAC name of 1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate?
The IUPAC name of 1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate (CID 159328975) is 1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate?
The canonical SMILES for 1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CSCCCS1.
What is the InChIKey of 1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate?
The InChIKey is LESQALRGFOWJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3.C11H20O2S2/c1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-4-11(2,3)10(12)13-9-8-14-6-5-7-15-9/h11-12,18H,4-10H2,1-3H3;9H,4-8H2,1-3H3.
What are the key properties of 1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate?
1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 514.79 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159328975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).