[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate

C42H62O7 — CID 163960706

IUPAC[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
SMILESCC(C)(C)COCC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(CC(C6)C4)C5)C(COC(=O)C45CC6CC(CC(C6)C4)C5)O1)C(C3)C2
InChIInChI=1S/C42H62O7/c1-38(2,3)23-45-24-39-12-31-10-32(19-39)42(33(11-31)20-39)48-34(21-46-36(43)40-13-25-4-26(14-40)6-27(5-25)15-40)35(49-42)22-47-37(44)41-16-28-7-29(17-41)9-30(8-28)18-41/h25-35H,4-24H2,1-3H3
InChIKeyHGJMLXCWJSJFHB-UHFFFAOYSA-N
MW678.95 g/mol
LogP7.87
Rot. Bonds9

About [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate

[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate (PubChem CID 163960706) has the molecular formula C42H62O7 and a molecular weight of 678.95 g/mol. Its IUPAC name is [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate.

Molecular Properties

Compound Name[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
PubChem CID163960706
Molecular FormulaC42H62O7
Molecular Weight678.95 g/mol
Exact Mass678.45
IUPAC Name[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
SMILESCC(C)(C)COCC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(CC(C6)C4)C5)C(COC(=O)C45CC6CC(CC(C6)C4)C5)O1)C(C3)C2
InChIInChI=1S/C42H62O7/c1-38(2,3)23-45-24-39-12-31-10-32(19-39)42(33(11-31)20-39)48-34(21-46-36(43)40-13-25-4-26(14-40)6-27(5-25)15-40)35(49-42)22-47-37(44)41-16-28-7-29(17-41)9-30(8-28)18-41/h25-35H,4-24H2,1-3H3
InChIKeyHGJMLXCWJSJFHB-UHFFFAOYSA-N
XLogP7.87
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.95
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[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
[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
[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxo-1-adamantyl)methoxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate
CID 170121209
[(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
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
[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
[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-difluoropropyl 4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 118909095
4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 162462364
1'-(2,2-difluoropropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]
CID 58108119
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

Frequently Asked Questions

What is the IUPAC name of [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate?
The IUPAC name of [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate (CID 163960706) is [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate.
What is the SMILES notation for [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate?
The canonical SMILES for [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate is CC(C)(C)COCC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(CC(C6)C4)C5)C(COC(=O)C45CC6CC(CC(C6)C4)C5)O1)C(C3)C2.
What is the InChIKey of [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate?
The InChIKey is HGJMLXCWJSJFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O7/c1-38(2,3)23-45-24-39-12-31-10-32(19-39)42(33(11-31)20-39)48-34(21-46-36(43)40-13-25-4-26(14-40)6-27(5-25)15-40)35(49-42)22-47-37(44)41-16-28-7-29(17-41)9-30(8-28)18-41/h25-35H,4-24H2,1-3H3.
What are the key properties of [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate?
[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate has a molecular weight of 678.95 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate is sourced from PubChem (CID 163960706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).