[2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C25H42O4 — CID 71181373

IUPAC[2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(=O)O[C@]1(C)CCC23CC(CC1C2)C3)C(C)(C)C
InChIInChI=1S/C25H42O4/c1-21(2,3)16-23(7,22(4,5)6)20(27)28-15-19(26)29-24(8)9-10-25-12-17(13-25)11-18(24)14-25/h17-18H,9-16H2,1-8H3/t17?,18?,23?,24-,25?/m1/s1
InChIKeyDQMWGDMAXZLVPU-RYNRPCQDSA-N
MW406.61 g/mol
LogP5.92
Rot. Bonds5

About [2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 71181373) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is [2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID71181373
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name[2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCC(=O)O[C@]1(C)CCC23CC(CC1C2)C3)C(C)(C)C
InChIInChI=1S/C25H42O4/c1-21(2,3)16-23(7,22(4,5)6)20(27)28-15-19(26)29-24(8)9-10-25-12-17(13-25)11-18(24)14-25/h17-18H,9-16H2,1-8H3/t17?,18?,23?,24-,25?/m1/s1
InChIKeyDQMWGDMAXZLVPU-RYNRPCQDSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 71181373) is [2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCC(=O)O[C@]1(C)CCC23CC(CC1C2)C3)C(C)(C)C.
What is the InChIKey of [2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is DQMWGDMAXZLVPU-RYNRPCQDSA-N. The full InChI is InChI=1S/C25H42O4/c1-21(2,3)16-23(7,22(4,5)6)20(27)28-15-19(26)29-24(8)9-10-25-12-17(13-25)11-18(24)14-25/h17-18H,9-16H2,1-8H3/t17?,18?,23?,24-,25?/m1/s1.
What are the key properties of [2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 406.61 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6R)-6-methyl-6-tricyclo[3.3.1.11,3]decanyl]oxy]-2-oxoethyl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 71181373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).