5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid

C23H32O7 — CID 159953449

IUPAC5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid
SMILESO=C(O)C1CC2CC1CC21OCC(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)CO1
InChIInChI=1S/C23H32O7/c24-19(25)18-3-17-2-16(18)8-23(17)29-10-15(11-30-23)9-28-20(26)21-4-13-1-14(5-21)7-22(27,6-13)12-21/h13-18,27H,1-12H2,(H,24,25)
InChIKeyGKDZOBVEVAPNDF-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.35
Rot. Bonds4

About 5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid

5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid (PubChem CID 159953449) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is 5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid.

Molecular Properties

Compound Name5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid
PubChem CID159953449
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid
SMILESO=C(O)C1CC2CC1CC21OCC(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)CO1
InChIInChI=1S/C23H32O7/c24-19(25)18-3-17-2-16(18)8-23(17)29-10-15(11-30-23)9-28-20(26)21-4-13-1-14(5-21)7-22(27,6-13)12-21/h13-18,27H,1-12H2,(H,24,25)
InChIKeyGKDZOBVEVAPNDF-UHFFFAOYSA-N
XLogP2.35
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1,2-bis[(3-hydroxyadamantane-1-carbonyl)oxy]ethyl]-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid;4,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid
CID 159953447
[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
(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
CID 148762586
(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate
CID 5006139
(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate
CID 18283851
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
(3-hydroxy-1-adamantyl)methyl oxetan-3-ylmethyl carbonate
CID 70808314
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxyadamantane-1-carboxylate
CID 118892950
(3-ethyloxetan-3-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 90221556
[(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate
CID 915609
[5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate
CID 166037548
4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 162462364

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid?
The IUPAC name of 5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid (CID 159953449) is 5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid.
What is the SMILES notation for 5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid?
The canonical SMILES for 5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid is O=C(O)C1CC2CC1CC21OCC(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)CO1.
What is the InChIKey of 5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid?
The InChIKey is GKDZOBVEVAPNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O7/c24-19(25)18-3-17-2-16(18)8-23(17)29-10-15(11-30-23)9-28-20(26)21-4-13-1-14(5-21)7-22(27,6-13)12-21/h13-18,27H,1-12H2,(H,24,25).
What are the key properties of 5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid?
5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid has a molecular weight of 420.50 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid is sourced from PubChem (CID 159953449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).