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

C18H22O2 — CID 99992362

IUPAC(1S,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(C(=O)[C@@H]2C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1
InChIInChI=1S/C18H22O2/c1-11-5-7-12(8-6-11)15(19)14-13-9-10-18(4,16(14)20)17(13,2)3/h5-8,13-14H,9-10H2,1-4H3/t13-,14+,18+/m0/s1
InChIKeyCBJIKKHQXWOTES-PMUMKWKESA-N
MW270.37 g/mol
LogP3.82
Rot. Bonds2

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

(1S,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 99992362) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1S,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one
PubChem CID99992362
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(1S,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one
SMILESCc1ccc(C(=O)[C@@H]2C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1
InChIInChI=1S/C18H22O2/c1-11-5-7-12(8-6-11)15(19)14-13-9-10-18(4,16(14)20)17(13,2)3/h5-8,13-14H,9-10H2,1-4H3/t13-,14+,18+/m0/s1
InChIKeyCBJIKKHQXWOTES-PMUMKWKESA-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 ≤ 500270.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one (CID 99992362) is (1S,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one is Cc1ccc(C(=O)[C@@H]2C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1.
What is the InChIKey of (1S,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is CBJIKKHQXWOTES-PMUMKWKESA-N. The full InChI is InChI=1S/C18H22O2/c1-11-5-7-12(8-6-11)15(19)14-13-9-10-18(4,16(14)20)17(13,2)3/h5-8,13-14H,9-10H2,1-4H3/t13-,14+,18+/m0/s1.
What are the key properties of (1S,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one?
(1S,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 270.37 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,3R,4S)-1,7,7-trimethyl-3-(4-methylbenzoyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 99992362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).