[4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate

C43H62O8 — CID 174246388

IUPAC[4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
SMILESCC(C)(C)C(=O)OCC12CC3CC(C1)C1(OCCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(COC(=O)C45CC6CC(CC(C6)C4)C5)O1)C(C3)C2
InChIInChI=1S/C43H62O8/c1-38(2,3)35(44)47-23-39-14-32-12-33(21-39)43(34(13-32)22-39)50-5-4-42(51-43,24-48-36(45)40-15-26-6-27(16-40)8-28(7-26)17-40)25-49-37(46)41-18-29-9-30(19-41)11-31(10-29)20-41/h26-34H,4-25H2,1-3H3
InChIKeyXHGRAFHXSMHABD-UHFFFAOYSA-N
MW706.96 g/mol
LogP7.79
Rot. Bonds8

About [4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate

[4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate (PubChem CID 174246388) has the molecular formula C43H62O8 and a molecular weight of 706.96 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
PubChem CID174246388
Molecular FormulaC43H62O8
Molecular Weight706.96 g/mol
Exact Mass706.44
IUPAC Name[4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
SMILESCC(C)(C)C(=O)OCC12CC3CC(C1)C1(OCCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(COC(=O)C45CC6CC(CC(C6)C4)C5)O1)C(C3)C2
InChIInChI=1S/C43H62O8/c1-38(2,3)35(44)47-23-39-14-32-12-33(21-39)43(34(13-32)22-39)50-5-4-42(51-43,24-48-36(45)40-15-26-6-27(16-40)8-28(7-26)17-40)25-49-37(46)41-18-29-9-30(19-41)11-31(10-29)20-41/h26-34H,4-25H2,1-3H3
InChIKeyXHGRAFHXSMHABD-UHFFFAOYSA-N
XLogP7.79
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.96
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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
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
[1'-[(2-hydroxy-2-methylpropanoyl)oxymethyl]-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate
CID 163529629
[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
CID 163960706
bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate
CID 139405841
1,1-difluoro-2-oxo-2-(spiro[1,3-dioxolane-2,4'-adamantane]-1'-ylmethoxy)ethanesulfonic acid
CID 130375767
1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153
2,2-difluoropropyl spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
CID 121401572
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
1-adamantylmethyl 2-chloro-2-methylpropanoate
CID 169075793
[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

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate?
The IUPAC name of [4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate (CID 174246388) is [4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate.
What is the SMILES notation for [4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate?
The canonical SMILES for [4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate is CC(C)(C)C(=O)OCC12CC3CC(C1)C1(OCCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(COC(=O)C45CC6CC(CC(C6)C4)C5)O1)C(C3)C2.
What is the InChIKey of [4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate?
The InChIKey is XHGRAFHXSMHABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62O8/c1-38(2,3)35(44)47-23-39-14-32-12-33(21-39)43(34(13-32)22-39)50-5-4-42(51-43,24-48-36(45)40-15-26-6-27(16-40)8-28(7-26)17-40)25-49-37(46)41-18-29-9-30(19-41)11-31(10-29)20-41/h26-34H,4-25H2,1-3H3.
What are the key properties of [4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate?
[4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate has a molecular weight of 706.96 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate is sourced from PubChem (CID 174246388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).