4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate

C37H49O10- — CID 162462364

IUPAC4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
SMILESO=C([O-])C12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(C4)C(O)C(C6)C5)C(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)O1)C(C3)C2
InChIInChI=1S/C37H50O10/c38-29-23-2-19-3-24(29)13-34(7-19,12-23)31(41)44-16-27-28(17-45-32(42)35-8-21-1-22(9-35)11-36(43,10-21)18-35)47-37(46-27)25-4-20-5-26(37)15-33(6-20,14-25)30(39)40/h19-29,38,43H,1-18H2,(H,39,40)/p-1
InChIKeyTUONQUBBNTVKIR-UHFFFAOYSA-M
MW653.79 g/mol
LogP2.65
Rot. Bonds7

About 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate

4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate (PubChem CID 162462364) has the molecular formula C37H49O10- and a molecular weight of 653.79 g/mol. Its IUPAC name is 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate.

Molecular Properties

Compound Name4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
PubChem CID162462364
Molecular FormulaC37H49O10-
Molecular Weight653.79 g/mol
Exact Mass653.33
IUPAC Name4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
SMILESO=C([O-])C12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(C4)C(O)C(C6)C5)C(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)O1)C(C3)C2
InChIInChI=1S/C37H50O10/c38-29-23-2-19-3-24(29)13-34(7-19,12-23)31(41)44-16-27-28(17-45-32(42)35-8-21-1-22(9-35)11-36(43,10-21)18-35)47-37(46-27)25-4-20-5-26(37)15-33(6-20,14-25)30(39)40/h19-29,38,43H,1-18H2,(H,39,40)/p-1
InChIKeyTUONQUBBNTVKIR-UHFFFAOYSA-M
XLogP2.65
TPSA151.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.79
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

adamantane-1-carboxylate;2-carboxyphenolate;4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;4-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;3-hydroxyadamantane-1-carboxylate;4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;4-oxoadamantane-1-carboxylate;5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;octakis(triethylazanium)
CID 158460980
ethane;[5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,2'-adamantane]-4-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate
CID 163599314
[(3'S,4S,5S)-5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
CID 167712308
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
[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
CID 163960706
[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
[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
[5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-1'-methylspiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate
CID 166037548
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
(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate
CID 18283851
5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,5'-bicyclo[2.2.1]heptane]-2'-carboxylic acid
CID 159953449
[1'-(2,2-difluoropropoxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate
CID 163846189

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
The IUPAC name of 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate (CID 162462364) is 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate.
What is the SMILES notation for 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
The canonical SMILES for 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate is O=C([O-])C12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(C4)C(O)C(C6)C5)C(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)O1)C(C3)C2.
What is the InChIKey of 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
The InChIKey is TUONQUBBNTVKIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H50O10/c38-29-23-2-19-3-24(29)13-34(7-19,12-23)31(41)44-16-27-28(17-45-32(42)35-8-21-1-22(9-35)11-36(43,10-21)18-35)47-37(46-27)25-4-20-5-26(37)15-33(6-20,14-25)30(39)40/h19-29,38,43H,1-18H2,(H,39,40)/p-1.
What are the key properties of 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate?
4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate has a molecular weight of 653.79 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate is sourced from PubChem (CID 162462364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).