(1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one

C24H34N2O6 — CID 98135831

IUPAC(1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)N1CCN(C(=O)[C@@]34CC[C@](C)(C(=O)O3)C4(C)C)CC1)OC2=O
InChIInChI=1S/C24H34N2O6/c1-19(2)21(5)7-9-23(19,31-17(21)29)15(27)25-11-13-26(14-12-25)16(28)24-10-8-22(6,18(30)32-24)20(24,3)4/h7-14H2,1-6H3/t21-,22+,23-,24-/m1/s1
InChIKeyLHLRTIIKMVJLPU-UEQSERJNSA-N
MW446.54 g/mol
LogP1.90
Rot. Bonds2

About (1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one

(1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 98135831) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is (1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID98135831
Molecular FormulaC24H34N2O6
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Name(1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)N1CCN(C(=O)[C@@]34CC[C@](C)(C(=O)O3)C4(C)C)CC1)OC2=O
InChIInChI=1S/C24H34N2O6/c1-19(2)21(5)7-9-23(19,31-17(21)29)15(27)25-11-13-26(14-12-25)16(28)24-10-8-22(6,18(30)32-24)20(24,3)4/h7-14H2,1-6H3/t21-,22+,23-,24-/m1/s1
InChIKeyLHLRTIIKMVJLPU-UEQSERJNSA-N
XLogP1.90
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one (CID 98135831) is (1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one is CC1(C)[C@@]2(C)CC[C@]1(C(=O)N1CCN(C(=O)[C@@]34CC[C@](C)(C(=O)O3)C4(C)C)CC1)OC2=O.
What is the InChIKey of (1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is LHLRTIIKMVJLPU-UEQSERJNSA-N. The full InChI is InChI=1S/C24H34N2O6/c1-19(2)21(5)7-9-23(19,31-17(21)29)15(27)25-11-13-26(14-12-25)16(28)24-10-8-22(6,18(30)32-24)20(24,3)4/h7-14H2,1-6H3/t21-,22+,23-,24-/m1/s1.
What are the key properties of (1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
(1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 446.54 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 98135831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).