[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate

C33H34O4 — CID 11005539

IUPAC[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](c1cccc3ccccc13)[C@@H]2OC(=O)CC(=O)CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C33H34O4/c1-32(2)28-18-19-33(32,3)30(27-15-9-13-23-12-7-8-14-26(23)27)31(28)37-29(36)21-25(35)20-24(34)17-16-22-10-5-4-6-11-22/h4-17,28,30-31H,18-21H2,1-3H3/b17-16+/t28-,30-,31-,33+/m1/s1
InChIKeyIZSGWACZVOMIDB-UHJAPHFLSA-N
MW494.63 g/mol
LogP6.92
Rot. Bonds8

About [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate

[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate (PubChem CID 11005539) has the molecular formula C33H34O4 and a molecular weight of 494.63 g/mol. Its IUPAC name is [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate.

Molecular Properties

Compound Name[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate
PubChem CID11005539
Molecular FormulaC33H34O4
Molecular Weight494.63 g/mol
Exact Mass494.25
IUPAC Name[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](c1cccc3ccccc13)[C@@H]2OC(=O)CC(=O)CC(=O)/C=C/c1ccccc1
InChIInChI=1S/C33H34O4/c1-32(2)28-18-19-33(32,3)30(27-15-9-13-23-12-7-8-14-26(23)27)31(28)37-29(36)21-25(35)20-24(34)17-16-22-10-5-4-6-11-22/h4-17,28,30-31H,18-21H2,1-3H3/b17-16+/t28-,30-,31-,33+/m1/s1
InChIKeyIZSGWACZVOMIDB-UHJAPHFLSA-N
XLogP6.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate?
The IUPAC name of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate (CID 11005539) is [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate.
What is the SMILES notation for [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate?
The canonical SMILES for [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](c1cccc3ccccc13)[C@@H]2OC(=O)CC(=O)CC(=O)/C=C/c1ccccc1.
What is the InChIKey of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate?
The InChIKey is IZSGWACZVOMIDB-UHJAPHFLSA-N. The full InChI is InChI=1S/C33H34O4/c1-32(2)28-18-19-33(32,3)30(27-15-9-13-23-12-7-8-14-26(23)27)31(28)37-29(36)21-25(35)20-24(34)17-16-22-10-5-4-6-11-22/h4-17,28,30-31H,18-21H2,1-3H3/b17-16+/t28-,30-,31-,33+/m1/s1.
What are the key properties of [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate?
[(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate has a molecular weight of 494.63 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S)-4,7,7-trimethyl-3-naphthalen-1-yl-2-bicyclo[2.2.1]heptanyl] (E)-3,5-dioxo-7-phenylhept-6-enoate is sourced from PubChem (CID 11005539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).