(1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one

C18H20O2 — CID 90927855

IUPAC(1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CC(=O)c1ccccc1
InChIInChI=1S/C18H20O2/c1-17(2)14-9-10-18(17,3)16(20)13(14)11-15(19)12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/t14-,18+/m0/s1
InChIKeyFPHRLIDXQXOHEY-KBXCAEBGSA-N
MW268.36 g/mol
LogP3.82
Rot. Bonds2

About (1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one

(1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one (PubChem CID 90927855) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one
PubChem CID90927855
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CC(=O)c1ccccc1
InChIInChI=1S/C18H20O2/c1-17(2)14-9-10-18(17,3)16(20)13(14)11-15(19)12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/t14-,18+/m0/s1
InChIKeyFPHRLIDXQXOHEY-KBXCAEBGSA-N
XLogP3.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one (CID 90927855) is (1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CC(=O)c1ccccc1.
What is the InChIKey of (1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one?
The InChIKey is FPHRLIDXQXOHEY-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H20O2/c1-17(2)14-9-10-18(17,3)16(20)13(14)11-15(19)12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/t14-,18+/m0/s1.
What are the key properties of (1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one?
(1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one has a molecular weight of 268.36 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 90927855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).