[4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate

C30H44O4 — CID 118563493

IUPAC[4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate
SMILESCC1(OC(=O)C23CC4CC(CC(C4)C2)C3)CCC(C)(OC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C30H44O4/c1-27(33-25(31)29-13-19-7-20(14-29)9-21(8-19)15-29)3-5-28(2,6-4-27)34-26(32)30-16-22-10-23(17-30)12-24(11-22)18-30/h19-24H,3-18H2,1-2H3
InChIKeyZORXSXMMIIUOAP-UHFFFAOYSA-N
MW468.68 g/mol
LogP6.60
Rot. Bonds4

About [4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate

[4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate (PubChem CID 118563493) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate
PubChem CID118563493
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name[4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate
SMILESCC1(OC(=O)C23CC4CC(CC(C4)C2)C3)CCC(C)(OC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C30H44O4/c1-27(33-25(31)29-13-19-7-20(14-29)9-21(8-19)15-29)3-5-28(2,6-4-27)34-26(32)30-16-22-10-23(17-30)12-24(11-22)18-30/h19-24H,3-18H2,1-2H3
InChIKeyZORXSXMMIIUOAP-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2R,3S,4R,6S,7R,8S)-4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] adamantane-1-carboxylate
CID 91134327
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate
CID 15476348
1-adamantyl adamantane-1-carboperoxoate
CID 10969590
bis(1-methylcyclopropyl) carbonate
CID 88996166
[(1R)-1-acetyloxyethyl] adamantane-1-carboxylate
CID 137488462
1-adamantyl-(1-methylcyclohexyl)methanone
CID 58708576
[3-(adamantane-1-carbonyloxymethyl)-5,7-dimethyl-1-adamantyl]methyl adamantane-1-carboxylate
CID 4192750
nitro adamantane-1-carboperoxoate
CID 154285824
[2-(methylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4310551
acetic acid;adamantane-1-carboxylic acid
CID 67530595
(4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate
CID 175927527

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate?
The IUPAC name of [4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate (CID 118563493) is [4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate.
What is the SMILES notation for [4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate?
The canonical SMILES for [4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate is CC1(OC(=O)C23CC4CC(CC(C4)C2)C3)CCC(C)(OC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate?
The InChIKey is ZORXSXMMIIUOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4/c1-27(33-25(31)29-13-19-7-20(14-29)9-21(8-19)15-29)3-5-28(2,6-4-27)34-26(32)30-16-22-10-23(17-30)12-24(11-22)18-30/h19-24H,3-18H2,1-2H3.
What are the key properties of [4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate?
[4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate has a molecular weight of 468.68 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate is sourced from PubChem (CID 118563493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).