[5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate

C38H54O8 — CID 166037548

IUPAC[5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate
SMILESCC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)CO1)C(C3)C2
InChIInChI=1S/C38H54O8/c1-32-6-23-4-28(15-32)38(29(5-23)16-32)45-21-33(22-46-38,19-43-30(39)34-7-24-2-25(8-34)12-36(41,11-24)17-34)20-44-31(40)35-9-26-3-27(10-35)14-37(42,13-26)18-35/h23-29,41-42H,2-22H2,1H3
InChIKeyLLQOORXDTBVTNO-UHFFFAOYSA-N
MW638.84 g/mol
LogP5.31
Rot. Bonds6

About [5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate

[5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate (PubChem CID 166037548) has the molecular formula C38H54O8 and a molecular weight of 638.84 g/mol. Its IUPAC name is [5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate
PubChem CID166037548
Molecular FormulaC38H54O8
Molecular Weight638.84 g/mol
Exact Mass638.38
IUPAC Name[5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate
SMILESCC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)CO1)C(C3)C2
InChIInChI=1S/C38H54O8/c1-32-6-23-4-28(15-32)38(29(5-23)16-32)45-21-33(22-46-38,19-43-30(39)34-7-24-2-25(8-34)12-36(41,11-24)17-34)20-44-31(40)35-9-26-3-27(10-35)14-37(42,13-26)18-35/h23-29,41-42H,2-22H2,1H3
InChIKeyLLQOORXDTBVTNO-UHFFFAOYSA-N
XLogP5.31
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.84
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
[5-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl adamantane-1-carboxylate;ethane;[5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl adamantane-1-carboxylate;spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 3-hydroxyadamantane-1-carboxylate;spiro[1,3-dioxane-2,2'-adamantane]-5-ylmethyl 4-oxoadamantane-1-carboxylate
CID 162227486
[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
(3-ethyloxetan-3-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 90221556
[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'-(2,2-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
[5-[(5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,2'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,4-dioxepane-2,4'-adamantane]-1'-carboxylate
CID 170178827
[2-(1-adamantylamino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 18532833
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
ethyl 3-methyladamantane-1-carboxylate
CID 91035381
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxyadamantane-1-carboxylate
CID 118892950
(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate
CID 18283851

Frequently Asked Questions

What is the IUPAC name of [5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate (CID 166037548) is [5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate is CC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)CO1)C(C3)C2.
What is the InChIKey of [5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate?
The InChIKey is LLQOORXDTBVTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O8/c1-32-6-23-4-28(15-32)38(29(5-23)16-32)45-21-33(22-46-38,19-43-30(39)34-7-24-2-25(8-34)12-36(41,11-24)17-34)20-44-31(40)35-9-26-3-27(10-35)14-37(42,13-26)18-35/h23-29,41-42H,2-22H2,1H3.
What are the key properties of [5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate?
[5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate has a molecular weight of 638.84 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 166037548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).