(1R,3E,4S)-1,7,7-trimethyl-3-[phenyl-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylidene]bicyclo[2.2.1]heptan-2-one

C27H34O2 — CID 102297946

IUPAC(1R,3E,4S)-1,7,7-trimethyl-3-[phenyl-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(/c1ccccc1)C1C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C27H34O2/c1-24(2)17-12-14-26(24,5)22(28)20(17)19(16-10-8-7-9-11-16)21-18-13-15-27(6,23(21)29)25(18,3)4/h7-11,17-18,20H,12-15H2,1-6H3/b21-19-/t17-,18-,20?,26+,27+/m1/s1
InChIKeyZYGTYLWVZFVQIH-QLZAZAFDSA-N
MW390.57 g/mol
LogP6.11
Rot. Bonds2

About (1R,3E,4S)-1,7,7-trimethyl-3-[phenyl-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylidene]bicyclo[2.2.1]heptan-2-one

(1R,3E,4S)-1,7,7-trimethyl-3-[phenyl-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 102297946) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is (1R,3E,4S)-1,7,7-trimethyl-3-[phenyl-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,3E,4S)-1,7,7-trimethyl-3-[phenyl-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID102297946
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name(1R,3E,4S)-1,7,7-trimethyl-3-[phenyl-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylidene]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(/c1ccccc1)C1C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C27H34O2/c1-24(2)17-12-14-26(24,5)22(28)20(17)19(16-10-8-7-9-11-16)21-18-13-15-27(6,23(21)29)25(18,3)4/h7-11,17-18,20H,12-15H2,1-6H3/b21-19-/t17-,18-,20?,26+,27+/m1/s1
InChIKeyZYGTYLWVZFVQIH-QLZAZAFDSA-N
XLogP6.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,3E,4S)-1,7,7-trimethyl-3-[phenyl-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylidene]bicyclo[2.2.1]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3E,4S)-1,7,7-trimethyl-3-[phenyl-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,3E,4S)-1,7,7-trimethyl-3-[phenyl-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylidene]bicyclo[2.2.1]heptan-2-one (CID 102297946) is (1R,3E,4S)-1,7,7-trimethyl-3-[phenyl-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,3E,4S)-1,7,7-trimethyl-3-[phenyl-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,3E,4S)-1,7,7-trimethyl-3-[phenyl-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylidene]bicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C(/c1ccccc1)C1C(=O)[C@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of (1R,3E,4S)-1,7,7-trimethyl-3-[phenyl-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is ZYGTYLWVZFVQIH-QLZAZAFDSA-N. The full InChI is InChI=1S/C27H34O2/c1-24(2)17-12-14-26(24,5)22(28)20(17)19(16-10-8-7-9-11-16)21-18-13-15-27(6,23(21)29)25(18,3)4/h7-11,17-18,20H,12-15H2,1-6H3/b21-19-/t17-,18-,20?,26+,27+/m1/s1.
What are the key properties of (1R,3E,4S)-1,7,7-trimethyl-3-[phenyl-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylidene]bicyclo[2.2.1]heptan-2-one?
(1R,3E,4S)-1,7,7-trimethyl-3-[phenyl-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 390.57 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,4S)-1,7,7-trimethyl-3-[phenyl-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 102297946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).