[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate

C30H40F2O4 — CID 71233018

IUPAC[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)C14CC5CC6CC7CC5C(C1)C(C7)C6C4)(C3)C2
InChIInChI=1S/C30H40F2O4/c1-27(31,32)25(33)35-15-28-7-17-2-18(8-28)10-30(9-17,14-28)36-26(34)29-11-20-6-19-3-16-4-21(20)24(13-29)22(5-16)23(19)12-29/h16-24H,2-15H2,1H3
InChIKeyDDKWFDGMPZYAAW-UHFFFAOYSA-N
MW502.64 g/mol
LogP6.17
Rot. Bonds5

About [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate

[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate (PubChem CID 71233018) has the molecular formula C30H40F2O4 and a molecular weight of 502.64 g/mol. Its IUPAC name is [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate.

Molecular Properties

Compound Name[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate
PubChem CID71233018
Molecular FormulaC30H40F2O4
Molecular Weight502.64 g/mol
Exact Mass502.29
IUPAC Name[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)C14CC5CC6CC7CC5C(C1)C(C7)C6C4)(C3)C2
InChIInChI=1S/C30H40F2O4/c1-27(31,32)25(33)35-15-28-7-17-2-18(8-28)10-30(9-17,14-28)36-26(34)29-11-20-6-19-3-16-4-21(20)24(13-29)22(5-16)23(19)12-29/h16-24H,2-15H2,1H3
InChIKeyDDKWFDGMPZYAAW-UHFFFAOYSA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
CID 89088258
1,1-difluoro-2-oxo-2-[[3-(pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carbonyloxymethyl)-1-adamantyl]methoxy]ethanesulfonic acid
CID 89099594
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methoxycyclohexane-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylate;ethane;[3-[2-(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate
CID 158841078
[3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
CID 58571492
[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 71232332
[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 70661109
2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate
CID 157260819
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089934
2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium
CID 157258048
1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089933
1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid
CID 167141191

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate?
The IUPAC name of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate (CID 71233018) is [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate.
What is the SMILES notation for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate?
The canonical SMILES for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate is CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)C14CC5CC6CC7CC5C(C1)C(C7)C6C4)(C3)C2.
What is the InChIKey of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate?
The InChIKey is DDKWFDGMPZYAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2O4/c1-27(31,32)25(33)35-15-28-7-17-2-18(8-28)10-30(9-17,14-28)36-26(34)29-11-20-6-19-3-16-4-21(20)24(13-29)22(5-16)23(19)12-29/h16-24H,2-15H2,1H3.
What are the key properties of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate?
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate is sourced from PubChem (CID 71233018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).