2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate

C52H80F4O10 — CID 163878511

IUPAC2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(C)(C)COC(=O)C12CC3CC(C1)C(O)C(C3)C2.CC(C)(C)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C20H28F4O4.2C16H26O3/c1-16(2,3)15(25)26-9-17-6-12-4-13(7-17)20(14(5-12)8-17)27-10-18(21,22)19(23,24)11-28-20;1-14(2,3)10-19-13(17)15-5-11-4-12(6-15)8-16(18,7-11)9-15;1-15(2,3)9-19-14(18)16-6-10-4-11(7-16)13(17)12(5-10)8-16/h12-14H,4-11H2,1-3H3;11-12,18H,4-10H2,1-3H3;10-13,17H,4-9H2,1-3H3
InChIKeyPRAMLPWSWBNTRK-UHFFFAOYSA-N
MW941.19 g/mol
LogP10.09
Rot. Bonds6

About 2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate

2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate (PubChem CID 163878511) has the molecular formula C52H80F4O10 and a molecular weight of 941.19 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate
PubChem CID163878511
Molecular FormulaC52H80F4O10
Molecular Weight941.19 g/mol
Exact Mass940.57
IUPAC Name2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(C)(C)COC(=O)C12CC3CC(C1)C(O)C(C3)C2.CC(C)(C)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C20H28F4O4.2C16H26O3/c1-16(2,3)15(25)26-9-17-6-12-4-13(7-17)20(14(5-12)8-17)27-10-18(21,22)19(23,24)11-28-20;1-14(2,3)10-19-13(17)15-5-11-4-12(6-15)8-16(18,7-11)9-15;1-15(2,3)9-19-14(18)16-6-10-4-11(7-16)13(17)12(5-10)8-16/h12-14H,4-11H2,1-3H3;11-12,18H,4-10H2,1-3H3;10-13,17H,4-9H2,1-3H3
InChIKeyPRAMLPWSWBNTRK-UHFFFAOYSA-N
XLogP10.09
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.19
LogP ≤ 510.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate
CID 159489518
2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118910564
[4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
CID 174246388
(2,2-difluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;5-(2,2-dimethylpropoxymethyl)adamantan-2-ol;2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-oxoadamantane-1-carboxylate;(2-fluoro-3,3-dimethylbutyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate;1-methoxyethyl 3-(2,2-dimethylpropanoyloxymethyl)adamantane-1-carboxylate;(1',1',2',2'-tetrafluorospiro[adamantane-4,5'-cycloheptane]-1-yl)methyl 2,2-dimethylpropanoate
CID 162084034
4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 162462364
[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate
CID 159155571
[5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate
CID 166037548
2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate
CID 157260819
[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methoxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
CID 166564193
[1'-(2,2-difluoropropoxycarbonyl)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dithiane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
CID 118909115
[1'-(2,2-difluoropropanoyloxy)-4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl 3-hydroxyadamantane-1-carboxylate
CID 163988817
[5-(adamantane-1-carbonyloxymethyl)-1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
CID 163529630

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of 2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate (CID 163878511) is 2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for 2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.CC(C)(C)COC(=O)C12CC3CC(C1)C(O)C(C3)C2.CC(C)(C)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is PRAMLPWSWBNTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F4O4.2C16H26O3/c1-16(2,3)15(25)26-9-17-6-12-4-13(7-17)20(14(5-12)8-17)27-10-18(21,22)19(23,24)11-28-20;1-14(2,3)10-19-13(17)15-5-11-4-12(6-15)8-16(18,7-11)9-15;1-15(2,3)9-19-14(18)16-6-10-4-11(7-16)13(17)12(5-10)8-16/h12-14H,4-11H2,1-3H3;11-12,18H,4-10H2,1-3H3;10-13,17H,4-9H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate?
2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 941.19 g/mol, XLogP of 10.09, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-hydroxyadamantane-1-carboxylate;2,2-dimethylpropyl 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 163878511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).