[1-methyl-6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxymethyl)-4,7-dioxatricyclo[6.3.1.03,10]dodecan-5-yl]methyl adamantane-1-carboxylate

C34H48O6 — CID 163829447

IUPAC[1-methyl-6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxymethyl)-4,7-dioxatricyclo[6.3.1.03,10]dodecan-5-yl]methyl adamantane-1-carboxylate
SMILESCC12CC3CC(C1)C(C2)OC(COC(=O)C12CC4CC(CC(C4)C1)C2)C(COC(=O)C12CC4CC(C1)C(C4)C2)O3
InChIInChI=1S/C34H48O6/c1-32-12-25-7-26(15-32)39-28(17-37-31(36)34-11-22-5-23(13-34)24(6-22)14-34)29(40-27(25)16-32)18-38-30(35)33-8-19-2-20(9-33)4-21(3-19)10-33/h19-29H,2-18H2,1H3
InChIKeyOCKNNGQAVAQOFE-UHFFFAOYSA-N
MW552.75 g/mol
LogP5.85
Rot. Bonds6

About [1-methyl-6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxymethyl)-4,7-dioxatricyclo[6.3.1.03,10]dodecan-5-yl]methyl adamantane-1-carboxylate

[1-methyl-6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxymethyl)-4,7-dioxatricyclo[6.3.1.03,10]dodecan-5-yl]methyl adamantane-1-carboxylate (PubChem CID 163829447) has the molecular formula C34H48O6 and a molecular weight of 552.75 g/mol. Its IUPAC name is [1-methyl-6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxymethyl)-4,7-dioxatricyclo[6.3.1.03,10]dodecan-5-yl]methyl adamantane-1-carboxylate.

Molecular Properties

Compound Name[1-methyl-6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxymethyl)-4,7-dioxatricyclo[6.3.1.03,10]dodecan-5-yl]methyl adamantane-1-carboxylate
PubChem CID163829447
Molecular FormulaC34H48O6
Molecular Weight552.75 g/mol
Exact Mass552.35
IUPAC Name[1-methyl-6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxymethyl)-4,7-dioxatricyclo[6.3.1.03,10]dodecan-5-yl]methyl adamantane-1-carboxylate
SMILESCC12CC3CC(C1)C(C2)OC(COC(=O)C12CC4CC(CC(C4)C1)C2)C(COC(=O)C12CC4CC(C1)C(C4)C2)O3
InChIInChI=1S/C34H48O6/c1-32-12-25-7-26(15-32)39-28(17-37-31(36)34-11-22-5-23(13-34)24(6-22)14-34)29(40-27(25)16-32)18-38-30(35)33-8-19-2-20(9-33)4-21(3-19)10-33/h19-29H,2-18H2,1H3
InChIKeyOCKNNGQAVAQOFE-UHFFFAOYSA-N
XLogP5.85
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-methyl-6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxymethyl)-4,7-dioxatricyclo[6.3.1.03,10]dodecan-5-yl]methyl adamantane-1-carboxylate with MolForge

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Related Compounds

[(2R)-oxiran-2-yl]methyl adamantane-1-carboxylate
CID 915609
[2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate
CID 134319230
3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid
CID 170151713
[3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate
CID 4192750
[2-(2-adamantylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7514400
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
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-oxoadamantane-1-carboxylate
CID 158930704
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] adamantane-1-carboxylate
CID 4237168
4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 162462364
[2-(3-bicyclo[3.3.1]nonanyl)-5-[[3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-4-yl]methyl 6-hydroxy-3-(5,5,6,6-tetrafluoro-1,3-dioxepan-2-yl)bicyclo[3.3.1]nonane-1-carboxylate
CID 155152352
[2-(methylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4310551
[2-(carbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4534845

Frequently Asked Questions

What is the IUPAC name of [1-methyl-6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxymethyl)-4,7-dioxatricyclo[6.3.1.03,10]dodecan-5-yl]methyl adamantane-1-carboxylate?
The IUPAC name of [1-methyl-6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxymethyl)-4,7-dioxatricyclo[6.3.1.03,10]dodecan-5-yl]methyl adamantane-1-carboxylate (CID 163829447) is [1-methyl-6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxymethyl)-4,7-dioxatricyclo[6.3.1.03,10]dodecan-5-yl]methyl adamantane-1-carboxylate.
What is the SMILES notation for [1-methyl-6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxymethyl)-4,7-dioxatricyclo[6.3.1.03,10]dodecan-5-yl]methyl adamantane-1-carboxylate?
The canonical SMILES for [1-methyl-6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxymethyl)-4,7-dioxatricyclo[6.3.1.03,10]dodecan-5-yl]methyl adamantane-1-carboxylate is CC12CC3CC(C1)C(C2)OC(COC(=O)C12CC4CC(CC(C4)C1)C2)C(COC(=O)C12CC4CC(C1)C(C4)C2)O3.
What is the InChIKey of [1-methyl-6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxymethyl)-4,7-dioxatricyclo[6.3.1.03,10]dodecan-5-yl]methyl adamantane-1-carboxylate?
The InChIKey is OCKNNGQAVAQOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O6/c1-32-12-25-7-26(15-32)39-28(17-37-31(36)34-11-22-5-23(13-34)24(6-22)14-34)29(40-27(25)16-32)18-38-30(35)33-8-19-2-20(9-33)4-21(3-19)10-33/h19-29H,2-18H2,1H3.
What are the key properties of [1-methyl-6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxymethyl)-4,7-dioxatricyclo[6.3.1.03,10]dodecan-5-yl]methyl adamantane-1-carboxylate?
[1-methyl-6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxymethyl)-4,7-dioxatricyclo[6.3.1.03,10]dodecan-5-yl]methyl adamantane-1-carboxylate has a molecular weight of 552.75 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxymethyl)-4,7-dioxatricyclo[6.3.1.03,10]dodecan-5-yl]methyl adamantane-1-carboxylate is sourced from PubChem (CID 163829447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).